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

C16H25N3O3S — CID 78846925

IUPACN-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C16H25N3O3S/c1-3-12-23(21,22)17-15-7-4-6-14(13-15)16(20)19-9-5-8-18(2)10-11-19/h4,6-7,13,17H,3,5,8-12H2,1-2H3
InChIKeyPIBBIJNCCHIUAN-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.62
Rot. Bonds5

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

N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide (PubChem CID 78846925) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
PubChem CID78846925
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C16H25N3O3S/c1-3-12-23(21,22)17-15-7-4-6-14(13-15)16(20)19-9-5-8-18(2)10-11-19/h4,6-7,13,17H,3,5,8-12H2,1-2H3
InChIKeyPIBBIJNCCHIUAN-UHFFFAOYSA-N
XLogP1.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide
CID 25335292
tert-butyl 4-[3-(propylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 36806170
N-[3-(3-aminopiperidine-1-carbonyl)phenyl]propane-1-sulfonamide
CID 119380877
N-[3-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]propane-1-sulfonamide
CID 36748465
N-[3-(4-ethylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 158352401
N-[3-(2-ethylpiperidine-1-carbonyl)phenyl]propane-1-sulfonamide
CID 134019044
(2-oxo-2-piperidin-1-ylethyl) 3-(propylsulfonylamino)benzoate
CID 55553184
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 78804920
N-[3-[(3R)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 124726991
N-[3-(4-phenylpiperidine-1-carbonyl)phenyl]ethanesulfonamide
CID 24672674

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide (CID 78846925) is N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(C(=O)N2CCCN(C)CC2)c1.
What is the InChIKey of N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide?
The InChIKey is PIBBIJNCCHIUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-3-12-23(21,22)17-15-7-4-6-14(13-15)16(20)19-9-5-8-18(2)10-11-19/h4,6-7,13,17H,3,5,8-12H2,1-2H3.
What are the key properties of N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide?
N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide has a molecular weight of 339.46 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 78846925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).