N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide

C23H31N3O3S — CID 42926159

IUPACN-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide
SMILESCCC(C(=O)NCc1ccccc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-3-22(23(27)24-18-20-8-5-4-6-9-20)25-14-7-15-26(17-16-25)30(28,29)21-12-10-19(2)11-13-21/h4-6,8-13,22H,3,7,14-18H2,1-2H3,(H,24,27)
InChIKeyXEJRYUBYHQEUCT-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.79
Rot. Bonds7

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

N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide (PubChem CID 42926159) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide
PubChem CID42926159
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide
SMILESCCC(C(=O)NCc1ccccc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-3-22(23(27)24-18-20-8-5-4-6-9-20)25-14-7-15-26(17-16-25)30(28,29)21-12-10-19(2)11-13-21/h4-6,8-13,22H,3,7,14-18H2,1-2H3,(H,24,27)
InChIKeyXEJRYUBYHQEUCT-UHFFFAOYSA-N
XLogP2.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 26709367
(2S)-N-benzyl-N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 27125596
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761
(2S)-N-benzyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2471637
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 5389629
2-amino-2-(4-methylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide;hydrochloride
CID 120667581
N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 18094837
(2R)-N-cyclopentyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 30796038
3-(methylamino)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 67057043
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
2-amino-2-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 119272019
(2R)-2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 119296233

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide?
The IUPAC name of N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide (CID 42926159) is N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide.
What is the SMILES notation for N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide?
The canonical SMILES for N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide is CCC(C(=O)NCc1ccccc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide?
The InChIKey is XEJRYUBYHQEUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-3-22(23(27)24-18-20-8-5-4-6-9-20)25-14-7-15-26(17-16-25)30(28,29)21-12-10-19(2)11-13-21/h4-6,8-13,22H,3,7,14-18H2,1-2H3,(H,24,27).
What are the key properties of N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide?
N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide has a molecular weight of 429.59 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butanamide is sourced from PubChem (CID 42926159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).