ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate

C23H24N6O4S — CID 58009912

IUPACethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate
SMILESCCOC(=O)N[C@@H]1C[C@H](c2nnc3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)[C@@H]2C[C@@H]21
InChIInChI=1S/C23H24N6O4S/c1-3-33-23(30)25-18-11-17(15-10-16(15)18)21-27-26-20-12-24-22-19(29(20)21)8-9-28(22)34(31,32)14-6-4-13(2)5-7-14/h4-9,12,15-18H,3,10-11H2,1-2H3,(H,25,30)/t15-,16+,17+,18-/m1/s1
InChIKeyTYSREGHTAMTEEU-VSZNYVQBSA-N
MW480.55 g/mol
LogP2.86
Rot. Bonds5

About ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate

ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate (PubChem CID 58009912) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate
PubChem CID58009912
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Nameethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate
SMILESCCOC(=O)N[C@@H]1C[C@H](c2nnc3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)[C@@H]2C[C@@H]21
InChIInChI=1S/C23H24N6O4S/c1-3-33-23(30)25-18-11-17(15-10-16(15)18)21-27-26-20-12-24-22-19(29(20)21)8-9-28(22)34(31,32)14-6-4-13(2)5-7-14/h4-9,12,15-18H,3,10-11H2,1-2H3,(H,25,30)/t15-,16+,17+,18-/m1/s1
InChIKeyTYSREGHTAMTEEU-VSZNYVQBSA-N
XLogP2.86
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate with MolForge

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Related Compounds

N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]ethanesulfonamide
CID 118481357
12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;12-[(1S,2R,4S)-2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 161001485
3-(cyclopropylmethylamino)-4-[[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]cyclobut-3-ene-1,2-dione
CID 88546601
3-cyano-N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide
CID 67998112
tert-butyl N-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]carbamate;tert-butyl N-[3-ethyl-4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]cyclopentyl]carbamate
CID 161450966
N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1-phenylmethanesulfonamide
CID 118481405
N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-4,4-difluoropiperidine-1-sulfonamide
CID 67998553
N-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-3-phenylpropane-1-sulfonamide
CID 67998761
4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
CID 118481492
3-chloro-N-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide;(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine
CID 160880919
3,5-difluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
CID 118481413
3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
CID 158239848

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate?
The IUPAC name of ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate (CID 58009912) is ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate.
What is the SMILES notation for ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate?
The canonical SMILES for ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate is CCOC(=O)N[C@@H]1C[C@H](c2nnc3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)[C@@H]2C[C@@H]21.
What is the InChIKey of ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate?
The InChIKey is TYSREGHTAMTEEU-VSZNYVQBSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-3-33-23(30)25-18-11-17(15-10-16(15)18)21-27-26-20-12-24-22-19(29(20)21)8-9-28(22)34(31,32)14-6-4-13(2)5-7-14/h4-9,12,15-18H,3,10-11H2,1-2H3,(H,25,30)/t15-,16+,17+,18-/m1/s1.
What are the key properties of ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate?
ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate has a molecular weight of 480.55 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S,2R,4S,5R)-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-2-bicyclo[3.1.0]hexanyl]carbamate is sourced from PubChem (CID 58009912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).