N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

C20H28F3N3O4S — CID 55644273

IUPACN-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCCN(CC(F)(F)F)CC2)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C20H28F3N3O4S/c1-30-17-8-7-15(13-18(17)31(28,29)24-16-5-2-3-6-16)19(27)26-10-4-9-25(11-12-26)14-20(21,22)23/h7-8,13,16,24H,2-6,9-12,14H2,1H3
InChIKeyJGZQKNIMHGGGMH-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.63
Rot. Bonds6

About N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (PubChem CID 55644273) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
PubChem CID55644273
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC NameN-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCCN(CC(F)(F)F)CC2)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C20H28F3N3O4S/c1-30-17-8-7-15(13-18(17)31(28,29)24-16-5-2-3-6-16)19(27)26-10-4-9-25(11-12-26)14-20(21,22)23/h7-8,13,16,24H,2-6,9-12,14H2,1H3
InChIKeyJGZQKNIMHGGGMH-UHFFFAOYSA-N
XLogP2.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-methoxy-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 4060589
N-tert-butyl-5-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-2-methoxybenzenesulfonamide
CID 55987183
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
5-[2-(aminomethyl)piperidine-1-carbonyl]-N-cyclopentyl-2-methoxybenzenesulfonamide
CID 119467121
3-(cyclopentylsulfamoyl)-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 46508124
5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 55716174
2-[4-[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55428478
2-methoxy-N-methyl-5-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119491799
N-tert-butyl-2-methoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 29262539
5-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide;hydrochloride
CID 119519103
5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide
CID 49071505
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 17439024

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (CID 55644273) is N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is COc1ccc(C(=O)N2CCCN(CC(F)(F)F)CC2)cc1S(=O)(=O)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The InChIKey is JGZQKNIMHGGGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O4S/c1-30-17-8-7-15(13-18(17)31(28,29)24-16-5-2-3-6-16)19(27)26-10-4-9-25(11-12-26)14-20(21,22)23/h7-8,13,16,24H,2-6,9-12,14H2,1H3.
What are the key properties of N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide has a molecular weight of 463.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55644273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).