4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate

C49H52Cl2N10O7S3 — CID 159282489

IUPAC4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(S(N)(=O)=O)CC2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCC(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C21H22ClN5O2S.C15H11ClN4.C13H19NO5S2/c1-12-7-20-15(8-19(12)25-2)17(16-9-26-10-18(23)21(16)22)11-27(20)13-3-5-14(6-4-13)30(24,28)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16/h7-11,13-14H,3-6,23H2,1H3,(H2,24,28,29);3-7,20H,17H2,1H3;2-3,6-7,11-12H,4-5,8-9H2,1H3,(H2,14,15,16)
InChIKeyKZCFHCNROJQLGM-UHFFFAOYSA-N
MW1060.12 g/mol
LogP10.20
Rot. Bonds8

About 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate

4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate (PubChem CID 159282489) has the molecular formula C49H52Cl2N10O7S3 and a molecular weight of 1060.12 g/mol. Its IUPAC name is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate
PubChem CID159282489
Molecular FormulaC49H52Cl2N10O7S3
Molecular Weight1060.12 g/mol
Exact Mass1058.26
IUPAC Name4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(S(N)(=O)=O)CC2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCC(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C21H22ClN5O2S.C15H11ClN4.C13H19NO5S2/c1-12-7-20-15(8-19(12)25-2)17(16-9-26-10-18(23)21(16)22)11-27(20)13-3-5-14(6-4-13)30(24,28)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16/h7-11,13-14H,3-6,23H2,1H3,(H2,24,28,29);3-7,20H,17H2,1H3;2-3,6-7,11-12H,4-5,8-9H2,1H3,(H2,14,15,16)
InChIKeyKZCFHCNROJQLGM-UHFFFAOYSA-N
XLogP10.20
TPSA270.95 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.12
LogP ≤ 510.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate?
The IUPAC name of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate (CID 159282489) is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate?
The canonical SMILES for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(S(N)(=O)=O)CC2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCC(S(N)(=O)=O)CC3)c2cc1C.
What is the InChIKey of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate?
The InChIKey is KZCFHCNROJQLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S.C15H11ClN4.C13H19NO5S2/c1-12-7-20-15(8-19(12)25-2)17(16-9-26-10-18(23)21(16)22)11-27(20)13-3-5-14(6-4-13)30(24,28)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16/h7-11,13-14H,3-6,23H2,1H3,(H2,24,28,29);3-7,20H,17H2,1H3;2-3,6-7,11-12H,4-5,8-9H2,1H3,(H2,14,15,16).
What are the key properties of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate?
4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate has a molecular weight of 1060.12 g/mol, XLogP of 10.20, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-sulfamoylcyclohexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 159282489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).