4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide

C22H23ClF2N4O2S — CID 60621576

IUPAC4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2nnc3n2CCCCC3)c(F)cc1F)c1ccc(CCCCl)cc1
InChIInChI=1S/C22H23ClF2N4O2S/c23-11-4-5-15-7-9-16(10-8-15)32(30,31)28-20-13-17(18(24)14-19(20)25)22-27-26-21-6-2-1-3-12-29(21)22/h7-10,13-14,28H,1-6,11-12H2
InChIKeyCLGIIVUVTYFHFR-UHFFFAOYSA-N
MW480.97 g/mol
LogP4.92
Rot. Bonds7

About 4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide

4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (PubChem CID 60621576) has the molecular formula C22H23ClF2N4O2S and a molecular weight of 480.97 g/mol. Its IUPAC name is 4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
PubChem CID60621576
Molecular FormulaC22H23ClF2N4O2S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2nnc3n2CCCCC3)c(F)cc1F)c1ccc(CCCCl)cc1
InChIInChI=1S/C22H23ClF2N4O2S/c23-11-4-5-15-7-9-16(10-8-15)32(30,31)28-20-13-17(18(24)14-19(20)25)22-27-26-21-6-2-1-3-12-29(21)22/h7-10,13-14,28H,1-6,11-12H2
InChIKeyCLGIIVUVTYFHFR-UHFFFAOYSA-N
XLogP4.92
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propylbenzenesulfonamide
CID 52567203
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585658
(E)-3-[4-[[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 30805382
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide
CID 37141157
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxochromene-6-sulfonamide
CID 35536075
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-sulfonamide
CID 60613125
3,4-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 31046200
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 31753429
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide
CID 31046174
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 24651103
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 51108878
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (CID 60621576) is 4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2nnc3n2CCCCC3)c(F)cc1F)c1ccc(CCCCl)cc1.
What is the InChIKey of 4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is CLGIIVUVTYFHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2S/c23-11-4-5-15-7-9-16(10-8-15)32(30,31)28-20-13-17(18(24)14-19(20)25)22-27-26-21-6-2-1-3-12-29(21)22/h7-10,13-14,28H,1-6,11-12H2.
What are the key properties of 4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 480.97 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 60621576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).