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

C18H29N3O3S — CID 110811973

IUPAC4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-4-10-19-18(22)20-11-5-12-21(14-13-20)25(23,24)17-8-6-16(7-9-17)15(2)3/h6-9,15H,4-5,10-14H2,1-3H3,(H,19,22)
InChIKeyFMGICCAUPRZFTE-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.63
Rot. Bonds5

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

4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110811973) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110811973
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-4-10-19-18(22)20-11-5-12-21(14-13-20)25(23,24)17-8-6-16(7-9-17)15(2)3/h6-9,15H,4-5,10-14H2,1-3H3,(H,19,22)
InChIKeyFMGICCAUPRZFTE-UHFFFAOYSA-N
XLogP2.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977
4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110811989
N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8768337
4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110812061
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 4799114
4-(4-propan-2-ylphenyl)-N-propylpiperazine-1-carboxamide
CID 113103254
4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110812097
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
2-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 119266647
4-(benzenesulfonyl)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]piperazine-1-carboxamide
CID 41355719

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide (CID 110811973) is 4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is FMGICCAUPRZFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-4-10-19-18(22)20-11-5-12-21(14-13-20)25(23,24)17-8-6-16(7-9-17)15(2)3/h6-9,15H,4-5,10-14H2,1-3H3,(H,19,22).
What are the key properties of 4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide?
4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 367.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).