N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide

C28H35ClN4O4S — CID 91550034

IUPACN-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H35ClN4O4S/c1-19(2)17-24(31-28(35)26-18-20-7-4-5-9-25(20)32(26)3)27(34)30-22-8-6-15-33(16-14-22)38(36,37)23-12-10-21(29)11-13-23/h4-5,7,9-13,18-19,22,24H,6,8,14-17H2,1-3H3,(H,30,34)(H,31,35)/t22-,24?/m0/s1
InChIKeyVMCJNULDRFQHTM-OWJIYDKWSA-N
MW559.13 g/mol
LogP4.34
Rot. Bonds8

About N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide

N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (PubChem CID 91550034) has the molecular formula C28H35ClN4O4S and a molecular weight of 559.13 g/mol. Its IUPAC name is N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
PubChem CID91550034
Molecular FormulaC28H35ClN4O4S
Molecular Weight559.13 g/mol
Exact Mass558.21
IUPAC NameN-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H35ClN4O4S/c1-19(2)17-24(31-28(35)26-18-20-7-4-5-9-25(20)32(26)3)27(34)30-22-8-6-15-33(16-14-22)38(36,37)23-12-10-21(29)11-13-23/h4-5,7,9-13,18-19,22,24H,6,8,14-17H2,1-3H3,(H,30,34)(H,31,35)/t22-,24?/m0/s1
InChIKeyVMCJNULDRFQHTM-OWJIYDKWSA-N
XLogP4.34
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.13
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 59045811
N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 69309759
N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 54506254
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368
1-methyl-N-[4-methyl-1-[[(2S)-1-methylsulfonyl-3-oxoazepan-2-yl]amino]-1-oxopentan-2-yl]indole-2-carboxamide
CID 54026844
1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 4965731
N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199359
1-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
CID 142244434
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrrolidine-1-carboxamide
CID 1477706
N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 140525731
1-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55842018
N-[(2S)-1-[[(2S)-4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 164731015

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (CID 91550034) is N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is CC(C)CC(NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The InChIKey is VMCJNULDRFQHTM-OWJIYDKWSA-N. The full InChI is InChI=1S/C28H35ClN4O4S/c1-19(2)17-24(31-28(35)26-18-20-7-4-5-9-25(20)32(26)3)27(34)30-22-8-6-15-33(16-14-22)38(36,37)23-12-10-21(29)11-13-23/h4-5,7,9-13,18-19,22,24H,6,8,14-17H2,1-3H3,(H,30,34)(H,31,35)/t22-,24?/m0/s1.
What are the key properties of N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide has a molecular weight of 559.13 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 91550034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).