N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C27H30FN3O5S2 — CID 69211548

IUPACN-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N([C@H]1CCCNCC1=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O5S2/c1-17(2)14-21(30-26(33)25-15-18-6-3-4-8-24(18)37-25)27(34)31(22-7-5-13-29-16-23(22)32)38(35,36)20-11-9-19(28)10-12-20/h3-4,6,8-12,15,17,21-22,29H,5,7,13-14,16H2,1-2H3,(H,30,33)/t21?,22-/m0/s1
InChIKeyYHMQTBFDRMSSRL-KEKNWZKVSA-N
MW559.69 g/mol
LogP3.72
Rot. Bonds8

About N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 69211548) has the molecular formula C27H30FN3O5S2 and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID69211548
Molecular FormulaC27H30FN3O5S2
Molecular Weight559.69 g/mol
Exact Mass559.16
IUPAC NameN-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N([C@H]1CCCNCC1=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O5S2/c1-17(2)14-21(30-26(33)25-15-18-6-3-4-8-24(18)37-25)27(34)31(22-7-5-13-29-16-23(22)32)38(35,36)20-11-9-19(28)10-12-20/h3-4,6,8-12,15,17,21-22,29H,5,7,13-14,16H2,1-2H3,(H,30,33)/t21?,22-/m0/s1
InChIKeyYHMQTBFDRMSSRL-KEKNWZKVSA-N
XLogP3.72
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965
3,5-dimethyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxoazepan-4-yl]-[(3-oxo-4H-pyridin-2-yl)sulfonyl]amino]pentan-2-yl]-1,2-oxazole-4-carboxamide
CID 70086928
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-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69048404
N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-1-benzothiophene-2-carboxamide
CID 91045704
N-[(2S)-1-[(2-fluorophenyl)sulfonyl-(3-hydroxyazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 70090834
N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10282951
N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 11642719
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
N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 11548931
N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199359

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 69211548) is N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-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]1CCCNCC1=O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is YHMQTBFDRMSSRL-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H30FN3O5S2/c1-17(2)14-21(30-26(33)25-15-18-6-3-4-8-24(18)37-25)27(34)31(22-7-5-13-29-16-23(22)32)38(35,36)20-11-9-19(28)10-12-20/h3-4,6,8-12,15,17,21-22,29H,5,7,13-14,16H2,1-2H3,(H,30,33)/t21?,22-/m0/s1.
What are the key properties of N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 69211548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).