[(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate

C22H24N6O5S — CID 175298217

IUPAC[(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate
SMILESCc1ccccc1S(=O)(=O)c1nc2[nH]ccc2c2c1nc([C@@H](C)O)n2N1CC[C@H](OC(N)=O)C1
InChIInChI=1S/C22H24N6O5S/c1-12-5-3-4-6-16(12)34(31,32)21-17-18(15-7-9-24-19(15)26-21)28(20(25-17)13(2)29)27-10-8-14(11-27)33-22(23)30/h3-7,9,13-14,29H,8,10-11H2,1-2H3,(H2,23,30)(H,24,26)/t13-,14+/m1/s1
InChIKeyWFXJIWRNAOMGTC-KGLIPLIRSA-N
MW484.54 g/mol
LogP1.91
Rot. Bonds5

About [(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate

[(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate (PubChem CID 175298217) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is [(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate
PubChem CID175298217
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC Name[(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate
SMILESCc1ccccc1S(=O)(=O)c1nc2[nH]ccc2c2c1nc([C@@H](C)O)n2N1CC[C@H](OC(N)=O)C1
InChIInChI=1S/C22H24N6O5S/c1-12-5-3-4-6-16(12)34(31,32)21-17-18(15-7-9-24-19(15)26-21)28(20(25-17)13(2)29)27-10-8-14(11-27)33-22(23)30/h3-7,9,13-14,29H,8,10-11H2,1-2H3,(H2,23,30)(H,24,26)/t13-,14+/m1/s1
InChIKeyWFXJIWRNAOMGTC-KGLIPLIRSA-N
XLogP1.91
TPSA156.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-1-[4-[(1S)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate
CID 175298191
(1R)-1-[7-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67342325
(1R)-1-[7-(benzenesulfonyl)-3-piperidin-3-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67346455
1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea
CID 150793312
[(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate
CID 150611057
1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol
CID 67343574
N-cyclopentyl-8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine
CID 141383229
2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine
CID 141383356
N-methyl-1-[3-[4-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclobutyl]methanesulfonamide
CID 156789286
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189
cyclobutane;(2-methylphenyl)sulfonylurea
CID 20975377
2-methylpropyl 4-(1H-indol-4-yloxy)piperidine-1-carboxylate
CID 68843107

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate?
The IUPAC name of [(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate (CID 175298217) is [(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate?
The canonical SMILES for [(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate is Cc1ccccc1S(=O)(=O)c1nc2[nH]ccc2c2c1nc([C@@H](C)O)n2N1CC[C@H](OC(N)=O)C1.
What is the InChIKey of [(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate?
The InChIKey is WFXJIWRNAOMGTC-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-12-5-3-4-6-16(12)34(31,32)21-17-18(15-7-9-24-19(15)26-21)28(20(25-17)13(2)29)27-10-8-14(11-27)33-22(23)30/h3-7,9,13-14,29H,8,10-11H2,1-2H3,(H2,23,30)(H,24,26)/t13-,14+/m1/s1.
What are the key properties of [(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate?
[(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate has a molecular weight of 484.54 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-[(1R)-1-hydroxyethyl]-7-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 175298217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).