[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate

C25H24ClN5O4S — CID 174989118

IUPAC[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate
SMILESNC(=O)OC1CCCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C25H24ClN5O4S/c26-21-14-28-25(29-16-7-6-8-17(13-16)35-24(27)32)30-23(21)20-15-31(22-12-5-4-11-19(20)22)36(33,34)18-9-2-1-3-10-18/h1-5,9-12,14-17H,6-8,13H2,(H2,27,32)(H,28,29,30)
InChIKeyNXOGNMHFMJOTCG-UHFFFAOYSA-N
MW526.02 g/mol
LogP4.81
Rot. Bonds6

About [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate

[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate (PubChem CID 174989118) has the molecular formula C25H24ClN5O4S and a molecular weight of 526.02 g/mol. Its IUPAC name is [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate
PubChem CID174989118
Molecular FormulaC25H24ClN5O4S
Molecular Weight526.02 g/mol
Exact Mass525.12
IUPAC Name[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate
SMILESNC(=O)OC1CCCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C25H24ClN5O4S/c26-21-14-28-25(29-16-7-6-8-17(13-16)35-24(27)32)30-23(21)20-15-31(22-12-5-4-11-19(20)22)36(33,34)18-9-2-1-3-10-18/h1-5,9-12,14-17H,6-8,13H2,(H2,27,32)(H,28,29,30)
InChIKeyNXOGNMHFMJOTCG-UHFFFAOYSA-N
XLogP4.81
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate?
The IUPAC name of [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate (CID 174989118) is [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate.
What is the SMILES notation for [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate?
The canonical SMILES for [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate is NC(=O)OC1CCCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate?
The InChIKey is NXOGNMHFMJOTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4S/c26-21-14-28-25(29-16-7-6-8-17(13-16)35-24(27)32)30-23(21)20-15-31(22-12-5-4-11-19(20)22)36(33,34)18-9-2-1-3-10-18/h1-5,9-12,14-17H,6-8,13H2,(H2,27,32)(H,28,29,30).
What are the key properties of [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate?
[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate has a molecular weight of 526.02 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate is sourced from PubChem (CID 174989118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).