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

C28H31FN4O5S — CID 142650665

IUPACN-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1=O
InChIInChI=1S/C28H31FN4O5S/c1-18(2)16-25(32-27(35)24-14-9-19-6-3-4-7-22(19)30-24)28(36)31-23-8-5-15-33(17-26(23)34)39(37,38)21-12-10-20(29)11-13-21/h3-4,6-7,9-14,18,23,25H,5,8,15-17H2,1-2H3,(H,31,36)(H,32,35)/t23?,25-/m0/s1
InChIKeyXOWWIQXHVKUSPM-YNMFNDETSA-N
MW554.64 g/mol
LogP3.06
Rot. Bonds8

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

N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide (PubChem CID 142650665) has the molecular formula C28H31FN4O5S and a molecular weight of 554.64 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
PubChem CID142650665
Molecular FormulaC28H31FN4O5S
Molecular Weight554.64 g/mol
Exact Mass554.20
IUPAC NameN-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1=O
InChIInChI=1S/C28H31FN4O5S/c1-18(2)16-25(32-27(35)24-14-9-19-6-3-4-7-22(19)30-24)28(36)31-23-8-5-15-33(17-26(23)34)39(37,38)21-12-10-20(29)11-13-21/h3-4,6-7,9-14,18,23,25H,5,8,15-17H2,1-2H3,(H,31,36)(H,32,35)/t23?,25-/m0/s1
InChIKeyXOWWIQXHVKUSPM-YNMFNDETSA-N
XLogP3.06
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[1-[[(4S)-1-ethylsulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoxaline-2-carboxamide
CID 91386893
N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10230865
N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]quinoxaline-2-carboxamide
CID 59045815
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-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 21036463
N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 54302244
N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 59045864
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-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045775
6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045854

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide (CID 142650665) is N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1=O.
What is the InChIKey of N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
The InChIKey is XOWWIQXHVKUSPM-YNMFNDETSA-N. The full InChI is InChI=1S/C28H31FN4O5S/c1-18(2)16-25(32-27(35)24-14-9-19-6-3-4-7-22(19)30-24)28(36)31-23-8-5-15-33(17-26(23)34)39(37,38)21-12-10-20(29)11-13-21/h3-4,6-7,9-14,18,23,25H,5,8,15-17H2,1-2H3,(H,31,36)(H,32,35)/t23?,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide?
N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 142650665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).