(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone

C14H17F3N2O3S — CID 136575619

IUPAC(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
SMILESCN1CCCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O3S/c1-18-7-2-8-19(10-9-18)13(20)11-3-5-12(6-4-11)23(21,22)14(15,16)17/h3-6H,2,7-10H2,1H3
InChIKeyORPDKWRALHOJTM-UHFFFAOYSA-N
MW350.36 g/mol
LogP1.76
Rot. Bonds2

About (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone

(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone (PubChem CID 136575619) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
PubChem CID136575619
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
SMILESCN1CCCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O3S/c1-18-7-2-8-19(10-9-18)13(20)11-3-5-12(6-4-11)23(21,22)14(15,16)17/h3-6H,2,7-10H2,1H3
InChIKeyORPDKWRALHOJTM-UHFFFAOYSA-N
XLogP1.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706
4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid
CID 108782929
2-cyclopentyl-1-[4-[4-(trifluoromethylsulfonyl)benzoyl]piperazin-1-yl]ethanone
CID 55566577
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one
CID 95164261
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
N-cyclopropyl-2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78852420
[(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 124574517
4-(4-methylpiperazine-1-carbonyl)benzamide
CID 60645843

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone (CID 136575619) is (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone is CN1CCCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The InChIKey is ORPDKWRALHOJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-18-7-2-8-19(10-9-18)13(20)11-3-5-12(6-4-11)23(21,22)14(15,16)17/h3-6H,2,7-10H2,1H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?
(4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone has a molecular weight of 350.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 136575619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).