N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C28H32N4O4S2 — CID 143199359

IUPACN-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C28H32N4O4S2/c1-19(2)16-23(31-28(34)25-17-20-8-3-5-11-24(20)37-25)27(33)30-22-10-7-14-32(15-13-22)38(35,36)26-12-6-4-9-21(26)18-29/h3-6,8-9,11-12,17,19,22-23H,7,10,13-16H2,1-2H3,(H,30,33)(H,31,34)/t22-,23?/m1/s1
InChIKeyGJOYCASWNWYUET-WTQRLHSKSA-N
MW552.72 g/mol
LogP4.28
Rot. Bonds8

About N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 143199359) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID143199359
Molecular FormulaC28H32N4O4S2
Molecular Weight552.72 g/mol
Exact Mass552.19
IUPAC NameN-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C28H32N4O4S2/c1-19(2)16-23(31-28(34)25-17-20-8-3-5-11-24(20)37-25)27(33)30-22-10-7-14-32(15-13-22)38(35,36)26-12-6-4-9-21(26)18-29/h3-6,8-9,11-12,17,19,22-23H,7,10,13-16H2,1-2H3,(H,30,33)(H,31,34)/t22-,23?/m1/s1
InChIKeyGJOYCASWNWYUET-WTQRLHSKSA-N
XLogP4.28
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 59027962
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368
N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008269
tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 158461367
N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10190075
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8559474
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 91550034
(3S)-4-[[2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]-N-(2-fluorophenyl)-3-hydroxyazepane-1-carboxamide
CID 90873432
N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 68945479
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 143199359) is N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is GJOYCASWNWYUET-WTQRLHSKSA-N. The full InChI is InChI=1S/C28H32N4O4S2/c1-19(2)16-23(31-28(34)25-17-20-8-3-5-11-24(20)37-25)27(33)30-22-10-7-14-32(15-13-22)38(35,36)26-12-6-4-9-21(26)18-29/h3-6,8-9,11-12,17,19,22-23H,7,10,13-16H2,1-2H3,(H,30,33)(H,31,34)/t22-,23?/m1/s1.
What are the key properties of N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143199359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).