4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide

C19H28N2O6S2 — CID 173158622

IUPAC4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide
SMILESCC(C)CCC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccc2S(C)(=O)=O)CC1=O
InChIInChI=1S/C19H28N2O6S2/c1-14(2)10-11-19(23)20-15-7-6-12-21(13-16(15)22)29(26,27)18-9-5-4-8-17(18)28(3,24)25/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyJJCWIDDNPWCKLT-HNNXBMFYSA-N
MW444.58 g/mol
LogP1.36
Rot. Bonds7

About 4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide

4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide (PubChem CID 173158622) has the molecular formula C19H28N2O6S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide.

Molecular Properties

Compound Name4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide
PubChem CID173158622
Molecular FormulaC19H28N2O6S2
Molecular Weight444.58 g/mol
Exact Mass444.14
IUPAC Name4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide
SMILESCC(C)CCC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccc2S(C)(=O)=O)CC1=O
InChIInChI=1S/C19H28N2O6S2/c1-14(2)10-11-19(23)20-15-7-6-12-21(13-16(15)22)29(26,27)18-9-5-4-8-17(18)28(3,24)25/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyJJCWIDDNPWCKLT-HNNXBMFYSA-N
XLogP1.36
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide with MolForge

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Related Compounds

N-[1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]-4-methylpentanamide
CID 70088687
N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide
CID 157480861
N-[1-[(3-methyl-2-pyridinyl)sulfonyl]-3-oxoazepan-4-yl]pentanamide
CID 70120789
(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124690297
(2S)-2-amino-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 69308262
2-[3-oxo-3-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propyl]benzamide
CID 173158719
1-(2-methylsulfonylphenyl)sulfonylazepane
CID 86922481
N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 69309759
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900577
(2S)-2-amino-N-(1-ethylsulfonyl-3-oxoazepan-4-yl)-4-methylpentanamide
CID 69308058
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
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 4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide?
The IUPAC name of 4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide (CID 173158622) is 4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide.
What is the SMILES notation for 4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide?
The canonical SMILES for 4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide is CC(C)CCC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccc2S(C)(=O)=O)CC1=O.
What is the InChIKey of 4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide?
The InChIKey is JJCWIDDNPWCKLT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O6S2/c1-14(2)10-11-19(23)20-15-7-6-12-21(13-16(15)22)29(26,27)18-9-5-4-8-17(18)28(3,24)25/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H,20,23)/t15-/m0/s1.
What are the key properties of 4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide?
4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide has a molecular weight of 444.58 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4S)-1-(2-methylsulfonylphenyl)sulfonyl-3-oxoazepan-4-yl]pentanamide is sourced from PubChem (CID 173158622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).