4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide

C24H25ClN6O2S — CID 118025250

IUPAC4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C24H25ClN6O2S/c25-21-14-28-24(30-23(21)20-13-27-22-7-2-1-6-19(20)22)29-16-4-3-5-17(12-16)31-34(32,33)18-10-8-15(26)9-11-18/h1-2,6-11,13-14,16-17,27,31H,3-5,12,26H2,(H,28,29,30)/t16-,17+/m1/s1
InChIKeyUYUDYMJBJFQBEA-SJORKVTESA-N
MW497.02 g/mol
LogP4.56
Rot. Bonds6

About 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide (PubChem CID 118025250) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide
PubChem CID118025250
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C24H25ClN6O2S/c25-21-14-28-24(30-23(21)20-13-27-22-7-2-1-6-19(20)22)29-16-4-3-5-17(12-16)31-34(32,33)18-10-8-15(26)9-11-18/h1-2,6-11,13-14,16-17,27,31H,3-5,12,26H2,(H,28,29,30)/t16-,17+/m1/s1
InChIKeyUYUDYMJBJFQBEA-SJORKVTESA-N
XLogP4.56
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide (CID 118025250) is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide is Nc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide?
The InChIKey is UYUDYMJBJFQBEA-SJORKVTESA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c25-21-14-28-24(30-23(21)20-13-27-22-7-2-1-6-19(20)22)29-16-4-3-5-17(12-16)31-34(32,33)18-10-8-15(26)9-11-18/h1-2,6-11,13-14,16-17,27,31H,3-5,12,26H2,(H,28,29,30)/t16-,17+/m1/s1.
What are the key properties of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide?
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide has a molecular weight of 497.02 g/mol, XLogP of 4.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 118025250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).