N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide

C16H23N3O4S — CID 110811315

IUPACN-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide
SMILESCCC(=O)N1CCCN(C(=O)NS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H23N3O4S/c1-3-15(20)18-9-4-10-19(12-11-18)16(21)17-24(22,23)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,17,21)
InChIKeyUJAZAQXIHCJGMQ-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.34
Rot. Bonds3

About N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide

N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide (PubChem CID 110811315) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide
PubChem CID110811315
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide
SMILESCCC(=O)N1CCCN(C(=O)NS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H23N3O4S/c1-3-15(20)18-9-4-10-19(12-11-18)16(21)17-24(22,23)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,17,21)
InChIKeyUJAZAQXIHCJGMQ-UHFFFAOYSA-N
XLogP1.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)sulfonyl-4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide
CID 2796030
4,4-dimethyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110749471
4-benzoyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110364713
1-(4-methylphenyl)sulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 110747288
N-(4-methylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 110396656
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956
N-(4-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 17149179
4-methoxy-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110748344
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
4-N-methyl-1-N-(4-methylphenyl)sulfonylpiperidine-1,4-dicarboxamide
CID 110350771
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9314922
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110422964

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide (CID 110811315) is N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide is CCC(=O)N1CCCN(C(=O)NS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide?
The InChIKey is UJAZAQXIHCJGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-3-15(20)18-9-4-10-19(12-11-18)16(21)17-24(22,23)14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,17,21).
What are the key properties of N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide?
N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide has a molecular weight of 353.44 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfonyl-4-propanoyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).