4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide

C17H27N3O3S — CID 110811964

IUPAC4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C17H27N3O3S/c1-4-8-18-17(21)19-9-5-10-20(12-11-19)24(22,23)16-7-6-14(2)13-15(16)3/h6-7,13H,4-5,8-12H2,1-3H3,(H,18,21)
InChIKeyAOCXFKUBVDSQFS-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.12
Rot. Bonds4

About 4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide

4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110811964) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110811964
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C17H27N3O3S/c1-4-8-18-17(21)19-9-5-10-20(12-11-19)24(22,23)16-7-6-14(2)13-15(16)3/h6-7,13H,4-5,8-12H2,1-3H3,(H,18,21)
InChIKeyAOCXFKUBVDSQFS-UHFFFAOYSA-N
XLogP2.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811980
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811098
4-(2,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534466
4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110812061
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799630
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
4-(2,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 9207906
4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide
CID 38336408
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811973

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide (CID 110811964) is 4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2C)CC1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is AOCXFKUBVDSQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-4-8-18-17(21)19-9-5-10-20(12-11-19)24(22,23)16-7-6-14(2)13-15(16)3/h6-7,13H,4-5,8-12H2,1-3H3,(H,18,21).
What are the key properties of 4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).