1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane

C18H19ClF3N3O3S — CID 6737201

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C18H19ClF3N3O3S/c1-28-14-3-5-15(6-4-14)29(26,27)25-8-2-7-24(9-10-25)17-16(19)11-13(12-23-17)18(20,21)22/h3-6,11-12H,2,7-10H2,1H3
InChIKeyZMWTWUZQABMEHH-UHFFFAOYSA-N
MW449.88 g/mol
LogP3.66
Rot. Bonds4

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane (PubChem CID 6737201) has the molecular formula C18H19ClF3N3O3S and a molecular weight of 449.88 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
PubChem CID6737201
Molecular FormulaC18H19ClF3N3O3S
Molecular Weight449.88 g/mol
Exact Mass449.08
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C18H19ClF3N3O3S/c1-28-14-3-5-15(6-4-14)29(26,27)25-8-2-7-24(9-10-25)17-16(19)11-13(12-23-17)18(20,21)22/h3-6,11-12H,2,7-10H2,1H3
InChIKeyZMWTWUZQABMEHH-UHFFFAOYSA-N
XLogP3.66
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane 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

1-(4-Methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484980
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methoxy-N'-methylbenzenesulfonohydrazide
CID 1476492
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 26045740
N-(5-chloropyridin-2-yl)-4-methoxybenzenesulfonamide
CID 759583
N-allyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methoxy-N'-methylbenzenesulfonohydrazide
CID 1476494
9-Chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
CID 11654582
8-Chloro-11-[(4-methoxyphenyl)methyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
CID 11690189
N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-4-methoxybenzenesulfonamide
CID 2821309
8-Chloro-11-[2-(4-methoxyphenyl)ethyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
CID 11502869
9-Chloro-11-[2-(4-methoxyphenyl)ethyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
CID 11618834
9-Chloro-11-[2-(4-methoxyphenyl)ethyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
CID 11697657
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-methoxybenzenesulfonamide
CID 39660293

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane (CID 6737201) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane is COc1ccc(S(=O)(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
The InChIKey is ZMWTWUZQABMEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O3S/c1-28-14-3-5-15(6-4-14)29(26,27)25-8-2-7-24(9-10-25)17-16(19)11-13(12-23-17)18(20,21)22/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane has a molecular weight of 449.88 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 6737201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).