N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide

C20H21Cl2F2N3O3S — CID 112806267

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2F2N3O3S/c1-13(16-11-19(24)18(22)12-17(16)21)25-20(28)26-7-2-8-27(10-9-26)31(29,30)15-5-3-14(23)4-6-15/h3-6,11-13H,2,7-10H2,1H3,(H,25,28)
InChIKeyRYBPLQOSKYFCSY-UHFFFAOYSA-N
MW492.38 g/mol
LogP4.44
Rot. Bonds4

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 112806267) has the molecular formula C20H21Cl2F2N3O3S and a molecular weight of 492.38 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID112806267
Molecular FormulaC20H21Cl2F2N3O3S
Molecular Weight492.38 g/mol
Exact Mass491.06
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2F2N3O3S/c1-13(16-11-19(24)18(22)12-17(16)21)25-20(28)26-7-2-8-27(10-9-26)31(29,30)15-5-3-14(23)4-6-15/h3-6,11-13H,2,7-10H2,1H3,(H,25,28)
InChIKeyRYBPLQOSKYFCSY-UHFFFAOYSA-N
XLogP4.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-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

Related Compounds

N-(2,4-dichlorobenzyl)-4-(4-fluorophenylsulfonamido)piperidine-1-carboxamide
CID 46225086
2-[(2,4-dichlorophenyl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2536589
N-(2,4-Dichlorobenzyl)-1-(4-fluorophenylsulfonyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide
CID 71554976
6-(4-Chlorophenylsulfonyl)-N-(2,4-dichlorobenzyl)-1,6-diazaspiro[3.3]heptane-1-carboxamide
CID 71554977
1-(4-Chloro-benzenesulfonyl)-1,6-diaza-spiro[3.3]heptane-6-carboxylic acid 2,4-dichloro-benzylamide
CID 71555048
rac-6-Benzenesulfonyl-3,6-diaza-bicyclo[3.2.0]heptane-3-carboxylic acid 2,4-dichloro-benzylamide
CID 71555127
1-[(2,4-Dichlorophenyl)methyl]-1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 17537968
1-[3-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea
CID 2796218
2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylacetamide
CID 2266815
4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 2795810
N-[(2,4-dichlorophenyl)methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide
CID 2490308
N-(2,4-dichlorobenzyl)-2-{[(4-fluorophenyl)sulfonyl]amino}propanamide
CID 4254515

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide (CID 112806267) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide is CC(NC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is RYBPLQOSKYFCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F2N3O3S/c1-13(16-11-19(24)18(22)12-17(16)21)25-20(28)26-7-2-8-27(10-9-26)31(29,30)15-5-3-14(23)4-6-15/h3-6,11-13H,2,7-10H2,1H3,(H,25,28).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 492.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112806267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).