N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide

C29H35N3O4S — CID 90096545

IUPACN-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
SMILESCn1c(-c2ccccc2)cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCOC[C@@H]4C4CC4)CC3)cc21
InChIInChI=1S/C29H35N3O4S/c1-31-26(20-5-3-2-4-6-20)17-23-11-14-25(18-27(23)31)37(34,35)30-24-12-9-22(10-13-24)29(33)32-15-16-36-19-28(32)21-7-8-21/h2-6,11,14,17-18,21-22,24,28,30H,7-10,12-13,15-16,19H2,1H3/t22?,24?,28-/m1/s1
InChIKeyLBUGDJTYMAFYPG-GWPCVRSZSA-N
MW521.68 g/mol
LogP4.32
Rot. Bonds6

About N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide

N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide (PubChem CID 90096545) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
PubChem CID90096545
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
SMILESCn1c(-c2ccccc2)cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCOC[C@@H]4C4CC4)CC3)cc21
InChIInChI=1S/C29H35N3O4S/c1-31-26(20-5-3-2-4-6-20)17-23-11-14-25(18-27(23)31)37(34,35)30-24-12-9-22(10-13-24)29(33)32-15-16-36-19-28(32)21-7-8-21/h2-6,11,14,17-18,21-22,24,28,30H,7-10,12-13,15-16,19H2,1H3/t22?,24?,28-/m1/s1
InChIKeyLBUGDJTYMAFYPG-GWPCVRSZSA-N
XLogP4.32
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide?
The IUPAC name of N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide (CID 90096545) is N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide.
What is the SMILES notation for N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide?
The canonical SMILES for N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide is Cn1c(-c2ccccc2)cc2ccc(S(=O)(=O)NC3CCC(C(=O)N4CCOC[C@@H]4C4CC4)CC3)cc21.
What is the InChIKey of N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide?
The InChIKey is LBUGDJTYMAFYPG-GWPCVRSZSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-31-26(20-5-3-2-4-6-20)17-23-11-14-25(18-27(23)31)37(34,35)30-24-12-9-22(10-13-24)29(33)32-15-16-36-19-28(32)21-7-8-21/h2-6,11,14,17-18,21-22,24,28,30H,7-10,12-13,15-16,19H2,1H3/t22?,24?,28-/m1/s1.
What are the key properties of N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide?
N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide has a molecular weight of 521.68 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide is sourced from PubChem (CID 90096545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).