4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide

C20H24FN3O3S — CID 2796174

IUPAC4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H24FN3O3S/c1-16-3-9-19(10-4-16)28(26,27)22-20(25)24-12-2-11-23(13-14-24)15-17-5-7-18(21)8-6-17/h3-10H,2,11-15H2,1H3,(H,22,25)
InChIKeyXQVCNAKOLLVSJF-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.74
Rot. Bonds4

About 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide

4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 2796174) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID2796174
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H24FN3O3S/c1-16-3-9-19(10-4-16)28(26,27)22-20(25)24-12-2-11-23(13-14-24)15-17-5-7-18(21)8-6-17/h3-10H,2,11-15H2,1H3,(H,22,25)
InChIKeyXQVCNAKOLLVSJF-UHFFFAOYSA-N
XLogP2.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide (CID 2796174) is 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is XQVCNAKOLLVSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-16-3-9-19(10-4-16)28(26,27)22-20(25)24-12-2-11-23(13-14-24)15-17-5-7-18(21)8-6-17/h3-10H,2,11-15H2,1H3,(H,22,25).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2796174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).