3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide

C31H38ClN3O4S — CID 67208081

IUPAC3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide
SMILESCCc1ccc(-c2c(Cl)c3ccc(S(=O)(=O)NC4CCC(C(=O)N5CCOC[C@@H]5C5CC5)CC4)cc3n2C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-3-20-4-6-22(7-5-20)30-29(32)26-15-14-25(18-27(26)34(30)2)40(37,38)33-24-12-10-23(11-13-24)31(36)35-16-17-39-19-28(35)21-8-9-21/h4-7,14-15,18,21,23-24,28,33H,3,8-13,16-17,19H2,1-2H3/t23?,24?,28-/m1/s1
InChIKeyCHHMCNXPVBSNCY-IGSWUVHTSA-N
MW584.18 g/mol
LogP5.54
Rot. Bonds7

About 3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide

3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide (PubChem CID 67208081) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is 3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide
PubChem CID67208081
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide
SMILESCCc1ccc(-c2c(Cl)c3ccc(S(=O)(=O)NC4CCC(C(=O)N5CCOC[C@@H]5C5CC5)CC4)cc3n2C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-3-20-4-6-22(7-5-20)30-29(32)26-15-14-25(18-27(26)34(30)2)40(37,38)33-24-12-10-23(11-13-24)31(36)35-16-17-39-19-28(35)21-8-9-21/h4-7,14-15,18,21,23-24,28,33H,3,8-13,16-17,19H2,1-2H3/t23?,24?,28-/m1/s1
InChIKeyCHHMCNXPVBSNCY-IGSWUVHTSA-N
XLogP5.54
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide?
The IUPAC name of 3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide (CID 67208081) is 3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide?
The canonical SMILES for 3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide is CCc1ccc(-c2c(Cl)c3ccc(S(=O)(=O)NC4CCC(C(=O)N5CCOC[C@@H]5C5CC5)CC4)cc3n2C)cc1.
What is the InChIKey of 3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide?
The InChIKey is CHHMCNXPVBSNCY-IGSWUVHTSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-3-20-4-6-22(7-5-20)30-29(32)26-15-14-25(18-27(26)34(30)2)40(37,38)33-24-12-10-23(11-13-24)31(36)35-16-17-39-19-28(35)21-8-9-21/h4-7,14-15,18,21,23-24,28,33H,3,8-13,16-17,19H2,1-2H3/t23?,24?,28-/m1/s1.
What are the key properties of 3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide?
3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide has a molecular weight of 584.18 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-2-(4-ethylphenyl)-1-methylindole-6-sulfonamide is sourced from PubChem (CID 67208081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).