(2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide

C24H33N3O3S — CID 27125596

IUPAC(2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H](C)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H33N3O3S/c1-4-25(19-22-9-6-5-7-10-22)24(28)21(3)26-15-8-16-27(18-17-26)31(29,30)23-13-11-20(2)12-14-23/h5-7,9-14,21H,4,8,15-19H2,1-3H3/t21-/m0/s1
InChIKeySTAIRLIZLJJCSH-NRFANRHFSA-N
MW443.61 g/mol
LogP3.13
Rot. Bonds7

About (2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide

(2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide (PubChem CID 27125596) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is (2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
PubChem CID27125596
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name(2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H](C)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H33N3O3S/c1-4-25(19-22-9-6-5-7-10-22)24(28)21(3)26-15-8-16-27(18-17-26)31(29,30)23-13-11-20(2)12-14-23/h5-7,9-14,21H,4,8,15-19H2,1-3H3/t21-/m0/s1
InChIKeySTAIRLIZLJJCSH-NRFANRHFSA-N
XLogP3.13
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide
CID 42926159
N-benzyl-N-ethyl-2-(4-hydroxypiperidin-1-yl)propanamide
CID 110877676
N-benzyl-N-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 47706614
N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 18094837
N-benzyl-N-propan-2-yl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51180384
(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 26709367
(2R)-N-cyclopentyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 30796038
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695
N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918944
N-benzyl-N-ethyl-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propanamide
CID 84591484

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The IUPAC name of (2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide (CID 27125596) is (2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for (2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide is CCN(Cc1ccccc1)C(=O)[C@H](C)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The InChIKey is STAIRLIZLJJCSH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-4-25(19-22-9-6-5-7-10-22)24(28)21(3)26-15-8-16-27(18-17-26)31(29,30)23-13-11-20(2)12-14-23/h5-7,9-14,21H,4,8,15-19H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
(2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide has a molecular weight of 443.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 27125596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).