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

C16H24FN3O3S — CID 110811980

IUPAC4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2C)CC1
InChIInChI=1S/C16H24FN3O3S/c1-3-7-18-16(21)19-8-4-9-20(11-10-19)24(22,23)15-6-5-14(17)12-13(15)2/h5-6,12H,3-4,7-11H2,1-2H3,(H,18,21)
InChIKeyMRXABGKVPINGQE-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.95
Rot. Bonds4

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

4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110811980) has the molecular formula C16H24FN3O3S and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110811980
Molecular FormulaC16H24FN3O3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC Name4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2C)CC1
InChIInChI=1S/C16H24FN3O3S/c1-3-7-18-16(21)19-8-4-9-20(11-10-19)24(22,23)15-6-5-14(17)12-13(15)2/h5-6,12H,3-4,7-11H2,1-2H3,(H,18,21)
InChIKeyMRXABGKVPINGQE-UHFFFAOYSA-N
XLogP1.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluoro-2-methylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811098
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 110811982
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110812061
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
4-(2,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 9207906
[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810478
4-(2,4-dimethylphenyl)sulfonyl-N-[2-(3-fluorophenoxy)ethyl]piperazine-1-carboxamide
CID 38336408
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-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide (CID 110811980) is 4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2C)CC1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is MRXABGKVPINGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3S/c1-3-7-18-16(21)19-8-4-9-20(11-10-19)24(22,23)15-6-5-14(17)12-13(15)2/h5-6,12H,3-4,7-11H2,1-2H3,(H,18,21).
What are the key properties of 4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).