N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide

C25H30N4O4S — CID 58808296

IUPACN-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NCCNS(=O)(=O)c2ccccc2)cc2ccccc21
InChIInChI=1S/C25H30N4O4S/c1-29-22-14-8-5-9-18(22)17-23(29)25(31)28-21-13-7-6-12-20(21)24(30)26-15-16-27-34(32,33)19-10-3-2-4-11-19/h2-5,8-11,14,17,20-21,27H,6-7,12-13,15-16H2,1H3,(H,26,30)(H,28,31)/t20-,21+/m1/s1
InChIKeyIJWKECKKKVFYTJ-RTWAWAEBSA-N
MW482.61 g/mol
LogP2.56
Rot. Bonds8

About N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide

N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide (PubChem CID 58808296) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
PubChem CID58808296
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NCCNS(=O)(=O)c2ccccc2)cc2ccccc21
InChIInChI=1S/C25H30N4O4S/c1-29-22-14-8-5-9-18(22)17-23(29)25(31)28-21-13-7-6-12-20(21)24(30)26-15-16-27-34(32,33)19-10-3-2-4-11-19/h2-5,8-11,14,17,20-21,27H,6-7,12-13,15-16H2,1H3,(H,26,30)(H,28,31)/t20-,21+/m1/s1
InChIKeyIJWKECKKKVFYTJ-RTWAWAEBSA-N
XLogP2.56
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide (CID 58808296) is N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide is Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NCCNS(=O)(=O)c2ccccc2)cc2ccccc21.
What is the InChIKey of N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The InChIKey is IJWKECKKKVFYTJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-29-22-14-8-5-9-18(22)17-23(29)25(31)28-21-13-7-6-12-20(21)24(30)26-15-16-27-34(32,33)19-10-3-2-4-11-19/h2-5,8-11,14,17,20-21,27H,6-7,12-13,15-16H2,1H3,(H,26,30)(H,28,31)/t20-,21+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 58808296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).