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

C33H32ClN5O4S — CID 118425893

IUPACbenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
SMILESC[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C33H32ClN5O4S/c1-33(38-32(40)43-22-23-11-4-2-5-12-23)18-10-13-24(19-33)36-31-35-20-28(34)30(37-31)27-21-39(29-17-9-8-16-26(27)29)44(41,42)25-14-6-3-7-15-25/h2-9,11-12,14-17,20-21,24H,10,13,18-19,22H2,1H3,(H,38,40)(H,35,36,37)/t24-,33+/m1/s1
InChIKeyGMXWCIRPAFNMDU-IANOAQMISA-N
MW630.17 g/mol
LogP7.03
Rot. Bonds8

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

benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate (PubChem CID 118425893) 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)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
PubChem CID118425893
Molecular FormulaC33H32ClN5O4S
Molecular Weight630.17 g/mol
Exact Mass629.19
IUPAC Namebenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
SMILESC[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C33H32ClN5O4S/c1-33(38-32(40)43-22-23-11-4-2-5-12-23)18-10-13-24(19-33)36-31-35-20-28(34)30(37-31)27-21-39(29-17-9-8-16-26(27)29)44(41,42)25-14-6-3-7-15-25/h2-9,11-12,14-17,20-21,24H,10,13,18-19,22H2,1H3,(H,38,40)(H,35,36,37)/t24-,33+/m1/s1
InChIKeyGMXWCIRPAFNMDU-IANOAQMISA-N
XLogP7.03
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 ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-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)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate (CID 118425893) is benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate is C[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
The InChIKey is GMXWCIRPAFNMDU-IANOAQMISA-N. The full InChI is InChI=1S/C33H32ClN5O4S/c1-33(38-32(40)43-22-23-11-4-2-5-12-23)18-10-13-24(19-33)36-31-35-20-28(34)30(37-31)27-21-39(29-17-9-8-16-26(27)29)44(41,42)25-14-6-3-7-15-25/h2-9,11-12,14-17,20-21,24H,10,13,18-19,22H2,1H3,(H,38,40)(H,35,36,37)/t24-,33+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate has a molecular weight of 630.17 g/mol, XLogP of 7.03, 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)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate is sourced from PubChem (CID 118425893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).