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

C32H30ClN5O4S — CID 118425301

IUPACbenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)OCc1ccccc1
InChIInChI=1S/C32H30ClN5O4S/c33-28-19-34-31(35-23-12-9-13-24(18-23)36-32(39)42-21-22-10-3-1-4-11-22)37-30(28)27-20-38(29-17-8-7-16-26(27)29)43(40,41)25-14-5-2-6-15-25/h1-8,10-11,14-17,19-20,23-24H,9,12-13,18,21H2,(H,36,39)(H,34,35,37)/t23-,24+/m1/s1
InChIKeyTVKZKJBUKMFWPV-RPWUZVMVSA-N
MW616.14 g/mol
LogP6.64
Rot. Bonds8

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

benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 118425301) has the molecular formula C32H30ClN5O4S and a molecular weight of 616.14 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID118425301
Molecular FormulaC32H30ClN5O4S
Molecular Weight616.14 g/mol
Exact Mass615.17
IUPAC Namebenzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)OCc1ccccc1
InChIInChI=1S/C32H30ClN5O4S/c33-28-19-34-31(35-23-12-9-13-24(18-23)36-32(39)42-21-22-10-3-1-4-11-22)37-30(28)27-20-38(29-17-8-7-16-26(27)29)43(40,41)25-14-5-2-6-15-25/h1-8,10-11,14-17,19-20,23-24H,9,12-13,18,21H2,(H,36,39)(H,34,35,37)/t23-,24+/m1/s1
InChIKeyTVKZKJBUKMFWPV-RPWUZVMVSA-N
XLogP6.64
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.14
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 118425301) is benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate is O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is TVKZKJBUKMFWPV-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H30ClN5O4S/c33-28-19-34-31(35-23-12-9-13-24(18-23)36-32(39)42-21-22-10-3-1-4-11-22)37-30(28)27-20-38(29-17-8-7-16-26(27)29)43(40,41)25-14-5-2-6-15-25/h1-8,10-11,14-17,19-20,23-24H,9,12-13,18,21H2,(H,36,39)(H,34,35,37)/t23-,24+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate?
benzyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 616.14 g/mol, XLogP of 6.64, 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]cyclohexyl]carbamate is sourced from PubChem (CID 118425301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).