N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide

C22H29N3O3S — CID 25335292

IUPACN-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)N2CCCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O3S/c1-2-16-29(27,28)23-21-11-6-10-20(17-21)22(26)25-13-7-12-24(14-15-25)18-19-8-4-3-5-9-19/h3-6,8-11,17,23H,2,7,12-16,18H2,1H3
InChIKeySRHFRXPCCAFAKX-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.19
Rot. Bonds7

About N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide

N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 25335292) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID25335292
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)N2CCCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O3S/c1-2-16-29(27,28)23-21-11-6-10-20(17-21)22(26)25-13-7-12-24(14-15-25)18-19-8-4-3-5-9-19/h3-6,8-11,17,23H,2,7,12-16,18H2,1H3
InChIKeySRHFRXPCCAFAKX-UHFFFAOYSA-N
XLogP3.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
CID 78846925
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 36806170
4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 35800211
N-[3-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]propane-1-sulfonamide
CID 36748465
N-[3-(3-aminopiperidine-1-carbonyl)phenyl]propane-1-sulfonamide
CID 119380877
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
N-[3-(4-ethylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 158352401
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
N-[3-(2-ethylpiperidine-1-carbonyl)phenyl]propane-1-sulfonamide
CID 134019044

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide (CID 25335292) is N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(C(=O)N2CCCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is SRHFRXPCCAFAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-2-16-29(27,28)23-21-11-6-10-20(17-21)22(26)25-13-7-12-24(14-15-25)18-19-8-4-3-5-9-19/h3-6,8-11,17,23H,2,7,12-16,18H2,1H3.
What are the key properties of N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide?
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 415.56 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 25335292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).