benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate

C34H34ClN5O4S — CID 118425291

IUPACbenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
SMILESCc1c(-c2nc(N[C@@H]3CCC[C@](C)(NC(=O)OCc4ccccc4)C3)ncc2Cl)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34ClN5O4S/c1-23-30(27-17-9-10-18-29(27)40(23)45(42,43)26-15-7-4-8-16-26)31-28(35)21-36-32(38-31)37-25-14-11-19-34(2,20-25)39-33(41)44-22-24-12-5-3-6-13-24/h3-10,12-13,15-18,21,25H,11,14,19-20,22H2,1-2H3,(H,39,41)(H,36,37,38)/t25-,34+/m1/s1
InChIKeyNLTATRSPUHBUGH-GZGVDWRWSA-N
MW644.20 g/mol
LogP7.34
Rot. Bonds8

About benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate

benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate (PubChem CID 118425291) has the molecular formula C34H34ClN5O4S and a molecular weight of 644.20 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
PubChem CID118425291
Molecular FormulaC34H34ClN5O4S
Molecular Weight644.20 g/mol
Exact Mass643.20
IUPAC Namebenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
SMILESCc1c(-c2nc(N[C@@H]3CCC[C@](C)(NC(=O)OCc4ccccc4)C3)ncc2Cl)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H34ClN5O4S/c1-23-30(27-17-9-10-18-29(27)40(23)45(42,43)26-15-7-4-8-16-26)31-28(35)21-36-32(38-31)37-25-14-11-19-34(2,20-25)39-33(41)44-22-24-12-5-3-6-13-24/h3-10,12-13,15-18,21,25H,11,14,19-20,22H2,1-2H3,(H,39,41)(H,36,37,38)/t25-,34+/m1/s1
InChIKeyNLTATRSPUHBUGH-GZGVDWRWSA-N
XLogP7.34
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.20
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate (CID 118425291) is benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate is Cc1c(-c2nc(N[C@@H]3CCC[C@](C)(NC(=O)OCc4ccccc4)C3)ncc2Cl)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
The InChIKey is NLTATRSPUHBUGH-GZGVDWRWSA-N. The full InChI is InChI=1S/C34H34ClN5O4S/c1-23-30(27-17-9-10-18-29(27)40(23)45(42,43)26-15-7-4-8-16-26)31-28(35)21-36-32(38-31)37-25-14-11-19-34(2,20-25)39-33(41)44-22-24-12-5-3-6-13-24/h3-10,12-13,15-18,21,25H,11,14,19-20,22H2,1-2H3,(H,39,41)(H,36,37,38)/t25-,34+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate has a molecular weight of 644.20 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate is sourced from PubChem (CID 118425291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).