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

C19H21ClF3N3O3S — CID 6735506

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H21ClF3N3O3S/c1-13-4-5-16(29-2)17(10-13)30(27,28)26-7-3-6-25(8-9-26)18-15(20)11-14(12-24-18)19(21,22)23/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyNHIPCOBSIIJAOK-UHFFFAOYSA-N
MW463.91 g/mol
LogP3.97
Rot. Bonds4

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

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 6735506) has the molecular formula C19H21ClF3N3O3S and a molecular weight of 463.91 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID6735506
Molecular FormulaC19H21ClF3N3O3S
Molecular Weight463.91 g/mol
Exact Mass463.09
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H21ClF3N3O3S/c1-13-4-5-16(29-2)17(10-13)30(27,28)26-7-3-6-25(8-9-26)18-15(20)11-14(12-24-18)19(21,22)23/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyNHIPCOBSIIJAOK-UHFFFAOYSA-N
XLogP3.97
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)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

N-(5-Chloro-pyridin-2-yl)-5-isopropyl-2-methoxy-benzenesulfonamide
CID 648225
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methoxy-N'-methylbenzenesulfonohydrazide
CID 1476492
N-(5-chloro-2-pyridinyl)-2-ethoxy-5-methylbenzenesulfonamide
CID 2301906
N-allyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methoxy-N'-methylbenzenesulfonohydrazide
CID 1476494
N-(5-chloro-2-pyridinyl)-2-ethoxy-5-isopropylbenzenesulfonamide
CID 2234360
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
9-Chloro-11-[(4-methoxyphenyl)methyl]-5-methylpyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
CID 11502554
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane (CID 6735506) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane is COc1ccc(C)cc1S(=O)(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is NHIPCOBSIIJAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O3S/c1-13-4-5-16(29-2)17(10-13)30(27,28)26-7-3-6-25(8-9-26)18-15(20)11-14(12-24-18)19(21,22)23/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 463.91 g/mol, XLogP of 3.97, 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-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 6735506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).