N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide

C19H28N2O3S — CID 129333224

IUPACN-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide
SMILESCc1cccc(C(=O)N2CCC[C@@H](N(C3CCC3)S(C)(=O)=O)CC2)c1
InChIInChI=1S/C19H28N2O3S/c1-15-6-3-7-16(14-15)19(22)20-12-5-10-18(11-13-20)21(25(2,23)24)17-8-4-9-17/h3,6-7,14,17-18H,4-5,8-13H2,1-2H3/t18-/m1/s1
InChIKeyFITNPMNURXFDCT-GOSISDBHSA-N
MW364.51 g/mol
LogP2.80
Rot. Bonds4

About N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide

N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide (PubChem CID 129333224) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide
PubChem CID129333224
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC NameN-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide
SMILESCc1cccc(C(=O)N2CCC[C@@H](N(C3CCC3)S(C)(=O)=O)CC2)c1
InChIInChI=1S/C19H28N2O3S/c1-15-6-3-7-16(14-15)19(22)20-12-5-10-18(11-13-20)21(25(2,23)24)17-8-4-9-17/h3,6-7,14,17-18H,4-5,8-13H2,1-2H3/t18-/m1/s1
InChIKeyFITNPMNURXFDCT-GOSISDBHSA-N
XLogP2.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
N-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-(oxan-4-yl)methanesulfonamide
CID 91916201
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
N-cyclobutyl-N-[1-(2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]methanesulfonamide
CID 128992384
N-[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 51094004
[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
(3-methoxypiperidin-1-yl)-(3-methylphenyl)methanone
CID 122545527
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(3-methylphenyl)-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 141155816

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide?
The IUPAC name of N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide (CID 129333224) is N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide is Cc1cccc(C(=O)N2CCC[C@@H](N(C3CCC3)S(C)(=O)=O)CC2)c1.
What is the InChIKey of N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide?
The InChIKey is FITNPMNURXFDCT-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-15-6-3-7-16(14-15)19(22)20-12-5-10-18(11-13-20)21(25(2,23)24)17-8-4-9-17/h3,6-7,14,17-18H,4-5,8-13H2,1-2H3/t18-/m1/s1.
What are the key properties of N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide?
N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide has a molecular weight of 364.51 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 129333224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).