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

C33H32ClN5O4S — CID 118034020

IUPACbenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1c(-c2nc(N[C@@H]3CCC[C@H](NC(=O)OCc4ccccc4)C3)ncc2Cl)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H32ClN5O4S/c1-22-30(27-17-8-9-18-29(27)39(22)44(41,42)26-15-6-3-7-16-26)31-28(34)20-35-32(38-31)36-24-13-10-14-25(19-24)37-33(40)43-21-23-11-4-2-5-12-23/h2-9,11-12,15-18,20,24-25H,10,13-14,19,21H2,1H3,(H,37,40)(H,35,36,38)/t24-,25+/m1/s1
InChIKeyCDTDYIITLFTJET-RPBOFIJWSA-N
MW630.17 g/mol
LogP6.95
Rot. Bonds8

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

benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 118034020) has the molecular formula C33H32ClN5O4S and a molecular weight of 630.17 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID118034020
Molecular FormulaC33H32ClN5O4S
Molecular Weight630.17 g/mol
Exact Mass629.19
IUPAC Namebenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1c(-c2nc(N[C@@H]3CCC[C@H](NC(=O)OCc4ccccc4)C3)ncc2Cl)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H32ClN5O4S/c1-22-30(27-17-8-9-18-29(27)39(22)44(41,42)26-15-6-3-7-16-26)31-28(34)20-35-32(38-31)36-24-13-10-14-25(19-24)37-33(40)43-21-23-11-4-2-5-12-23/h2-9,11-12,15-18,20,24-25H,10,13-14,19,21H2,1H3,(H,37,40)(H,35,36,38)/t24-,25+/m1/s1
InChIKeyCDTDYIITLFTJET-RPBOFIJWSA-N
XLogP6.95
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.17
LogP ≤ 56.95
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]cyclohexyl]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]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 118034020) is benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate is Cc1c(-c2nc(N[C@@H]3CCC[C@H](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]cyclohexyl]carbamate?
The InChIKey is CDTDYIITLFTJET-RPBOFIJWSA-N. The full InChI is InChI=1S/C33H32ClN5O4S/c1-22-30(27-17-8-9-18-29(27)39(22)44(41,42)26-15-6-3-7-16-26)31-28(34)20-35-32(38-31)36-24-13-10-14-25(19-24)37-33(40)43-21-23-11-4-2-5-12-23/h2-9,11-12,15-18,20,24-25H,10,13-14,19,21H2,1H3,(H,37,40)(H,35,36,38)/t24-,25+/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]cyclohexyl]carbamate?
benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 630.17 g/mol, XLogP of 6.95, 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]cyclohexyl]carbamate is sourced from PubChem (CID 118034020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).