4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide

C18H22FN3O3S2 — CID 33421738

IUPAC4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccsc1CNC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3O3S2/c1-14-7-12-26-17(14)13-20-18(23)21-8-2-9-22(11-10-21)27(24,25)16-5-3-15(19)4-6-16/h3-7,12H,2,8-11,13H2,1H3,(H,20,23)
InChIKeyZHEIUQBMXJFKSG-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.80
Rot. Bonds4

About 4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide

4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 33421738) has the molecular formula C18H22FN3O3S2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID33421738
Molecular FormulaC18H22FN3O3S2
Molecular Weight411.52 g/mol
Exact Mass411.11
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccsc1CNC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3O3S2/c1-14-7-12-26-17(14)13-20-18(23)21-8-2-9-22(11-10-21)27(24,25)16-5-3-15(19)4-6-16/h3-7,12H,2,8-11,13H2,1H3,(H,20,23)
InChIKeyZHEIUQBMXJFKSG-UHFFFAOYSA-N
XLogP2.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide (CID 33421738) is 4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide is Cc1ccsc1CNC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ZHEIUQBMXJFKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S2/c1-14-7-12-26-17(14)13-20-18(23)21-8-2-9-22(11-10-21)27(24,25)16-5-3-15(19)4-6-16/h3-7,12H,2,8-11,13H2,1H3,(H,20,23).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 411.52 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-N-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 33421738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).