N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

C26H30FN3O7S — CID 10230865

IUPACN-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1=O
InChIInChI=1S/C26H30FN3O7S/c1-16(2)12-21(29-25(32)17-5-10-23-24(13-17)37-15-36-23)26(33)28-20-4-3-11-30(14-22(20)31)38(34,35)19-8-6-18(27)7-9-19/h5-10,13,16,20-21H,3-4,11-12,14-15H2,1-2H3,(H,28,33)(H,29,32)/t20?,21-/m0/s1
InChIKeyMPPHZJBKOIOWCW-LBAQZLPGSA-N
MW547.61 g/mol
LogP2.24
Rot. Bonds8

About N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 10230865) has the molecular formula C26H30FN3O7S and a molecular weight of 547.61 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID10230865
Molecular FormulaC26H30FN3O7S
Molecular Weight547.61 g/mol
Exact Mass547.18
IUPAC NameN-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)NC1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1=O
InChIInChI=1S/C26H30FN3O7S/c1-16(2)12-21(29-25(32)17-5-10-23-24(13-17)37-15-36-23)26(33)28-20-4-3-11-30(14-22(20)31)38(34,35)19-8-6-18(27)7-9-19/h5-10,13,16,20-21H,3-4,11-12,14-15H2,1-2H3,(H,28,33)(H,29,32)/t20?,21-/m0/s1
InChIKeyMPPHZJBKOIOWCW-LBAQZLPGSA-N
XLogP2.24
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 59045870
N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10302614
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-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 142650665
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-[1-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 54050095
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
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)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 59045822
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)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674

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]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 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) is N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-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]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCO2)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]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MPPHZJBKOIOWCW-LBAQZLPGSA-N. The full InChI is InChI=1S/C26H30FN3O7S/c1-16(2)12-21(29-25(32)17-5-10-23-24(13-17)37-15-36-23)26(33)28-20-4-3-11-30(14-22(20)31)38(34,35)19-8-6-18(27)7-9-19/h5-10,13,16,20-21H,3-4,11-12,14-15H2,1-2H3,(H,28,33)(H,29,32)/t20?,21-/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]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10230865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).