N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

C18H26F3N3O3S — CID 55685299

IUPACN-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H26F3N3O3S/c1-14(2)22(3)28(26,27)16-7-5-15(6-8-16)17(25)24-10-4-9-23(11-12-24)13-18(19,20)21/h5-8,14H,4,9-13H2,1-3H3
InChIKeyNXVGUBDSWPNJHS-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.43
Rot. Bonds5

About N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (PubChem CID 55685299) has the molecular formula C18H26F3N3O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
PubChem CID55685299
Molecular FormulaC18H26F3N3O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC NameN-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H26F3N3O3S/c1-14(2)22(3)28(26,27)16-7-5-15(6-8-16)17(25)24-10-4-9-23(11-12-24)13-18(19,20)21/h5-8,14H,4,9-13H2,1-3H3
InChIKeyNXVGUBDSWPNJHS-UHFFFAOYSA-N
XLogP2.43
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
CID 55644415
[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850014
N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 55641955
N-methyl-4-[3-(methylamino)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119493599
[4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55981640
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55955464
3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 35810133
N-butyl-4-(4-ethylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
CID 109060391
(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844309
(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 136575619
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685218
N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 43042174

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (CID 55685299) is N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCCN(CC(F)(F)F)CC2)cc1.
What is the InChIKey of N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The InChIKey is NXVGUBDSWPNJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3S/c1-14(2)22(3)28(26,27)16-7-5-15(6-8-16)17(25)24-10-4-9-23(11-12-24)13-18(19,20)21/h5-8,14H,4,9-13H2,1-3H3.
What are the key properties of N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide has a molecular weight of 421.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55685299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).