4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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

C49H51Cl2N11O4S2 — CID 160571330

IUPAC4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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
SMILESNc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Nc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1
InChIInChI=1S/C25H26ClN5O2S.C24H25ClN6O2S/c26-23-15-28-25(30-24(23)22-13-8-16-4-1-2-7-21(16)22)29-18-5-3-6-19(14-18)31-34(32,33)20-11-9-17(27)10-12-20;25-21-14-28-24(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/h1-2,4,7,9-13,15,18-19,31H,3,5-6,8,14,27H2,(H,28,29,30);1-2,6-11,13-14,16-17,27,31H,3-5,12,26H2,(H,28,29,30)/t18-,19+;16-,17+/m11/s1
InChIKeyRAOYOTUHBXOLLX-NJDMBQFLSA-N
MW993.06 g/mol
LogP8.96
Rot. Bonds12

About 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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 160571330) has the molecular formula C49H51Cl2N11O4S2 and a molecular weight of 993.06 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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 CID160571330
Molecular FormulaC49H51Cl2N11O4S2
Molecular Weight993.06 g/mol
Exact Mass991.29
IUPAC Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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
SMILESNc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Nc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1
InChIInChI=1S/C25H26ClN5O2S.C24H25ClN6O2S/c26-23-15-28-25(30-24(23)22-13-8-16-4-1-2-7-21(16)22)29-18-5-3-6-19(14-18)31-34(32,33)20-11-9-17(27)10-12-20;25-21-14-28-24(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/h1-2,4,7,9-13,15,18-19,31H,3,5-6,8,14,27H2,(H,28,29,30);1-2,6-11,13-14,16-17,27,31H,3-5,12,26H2,(H,28,29,30)/t18-,19+;16-,17+/m11/s1
InChIKeyRAOYOTUHBXOLLX-NJDMBQFLSA-N
XLogP8.96
TPSA235.79 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500993.06
LogP ≤ 58.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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 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 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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 (CID 160571330) is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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 is Nc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Nc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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?
The InChIKey is RAOYOTUHBXOLLX-NJDMBQFLSA-N. The full InChI is InChI=1S/C25H26ClN5O2S.C24H25ClN6O2S/c26-23-15-28-25(30-24(23)22-13-8-16-4-1-2-7-21(16)22)29-18-5-3-6-19(14-18)31-34(32,33)20-11-9-17(27)10-12-20;25-21-14-28-24(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/h1-2,4,7,9-13,15,18-19,31H,3,5-6,8,14,27H2,(H,28,29,30);1-2,6-11,13-14,16-17,27,31H,3-5,12,26H2,(H,28,29,30)/t18-,19+;16-,17+/m11/s1.
What are the key properties of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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?
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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 993.06 g/mol, XLogP of 8.96, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-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 is sourced from PubChem (CID 160571330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).