tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate

C23H27N5O4S — CID 166010681

IUPACtert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)n1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C23H27N5O4S/c1-6-12-26(22(29)32-23(3,4)5)27-15-25-19-14-24-21-18(20(19)27)11-13-28(21)33(30,31)17-9-7-16(2)8-10-17/h7-11,13-15H,6,12H2,1-5H3
InChIKeyRPZJERJASDCVBP-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate

tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate (PubChem CID 166010681) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate
PubChem CID166010681
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Nametert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)n1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c21
InChIInChI=1S/C23H27N5O4S/c1-6-12-26(22(29)32-23(3,4)5)27-15-25-19-14-24-21-18(20(19)27)11-13-28(21)33(30,31)17-9-7-16(2)8-10-17/h7-11,13-15H,6,12H2,1-5H3
InChIKeyRPZJERJASDCVBP-UHFFFAOYSA-N
XLogP4.21
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate with MolForge

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Related Compounds

(2R)-2-N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]butane-1,2-diamine
CID 164575240
3-methyl-10-(4-methylphenyl)sulfonyl-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 141466911
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
CID 67516049
1-[1-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 175816665
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate
CID 58009926
3-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58557230
3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
CID 89440095
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
CID 89440448
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate (CID 166010681) is tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)n1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c21.
What is the InChIKey of tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate?
The InChIKey is RPZJERJASDCVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-6-12-26(22(29)32-23(3,4)5)27-15-25-19-14-24-21-18(20(19)27)11-13-28(21)33(30,31)17-9-7-16(2)8-10-17/h7-11,13-15H,6,12H2,1-5H3.
What are the key properties of tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate?
tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate has a molecular weight of 469.57 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[10-(4-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-propylcarbamate is sourced from PubChem (CID 166010681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).