N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide

C24H30N2O4S — CID 171143361

IUPACN-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide
SMILESCc1cc(C)cc(C(=O)N2Cc3cc(CN(C4CC4)S(C)(=O)=O)ccc3OCC2C)c1
InChIInChI=1S/C24H30N2O4S/c1-16-9-17(2)11-20(10-16)24(27)25-14-21-12-19(5-8-23(21)30-15-18(25)3)13-26(22-6-7-22)31(4,28)29/h5,8-12,18,22H,6-7,13-15H2,1-4H3
InChIKeyASEGUDSCHQVPAX-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.65
Rot. Bonds5

About N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide

N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide (PubChem CID 171143361) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide
PubChem CID171143361
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC NameN-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide
SMILESCc1cc(C)cc(C(=O)N2Cc3cc(CN(C4CC4)S(C)(=O)=O)ccc3OCC2C)c1
InChIInChI=1S/C24H30N2O4S/c1-16-9-17(2)11-20(10-16)24(27)25-14-21-12-19(5-8-23(21)30-15-18(25)3)13-26(22-6-7-22)31(4,28)29/h5,8-12,18,22H,6-7,13-15H2,1-4H3
InChIKeyASEGUDSCHQVPAX-UHFFFAOYSA-N
XLogP3.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 171143336
N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide
CID 43460760
N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide
CID 75453686
4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 171143369
3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 171143374
2-[cyclopropyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 167985153
N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]methanesulfonamide
CID 61059064
N-benzyl-3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 171143376
[4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone
CID 171143379
3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 171143332
(3S)-N-cyclopropyl-3-methyl-N-[(4-methylphenyl)methyl]morpholine-4-sulfonamide
CID 97217858
3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid
CID 122438236

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide (CID 171143361) is N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide is Cc1cc(C)cc(C(=O)N2Cc3cc(CN(C4CC4)S(C)(=O)=O)ccc3OCC2C)c1.
What is the InChIKey of N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide?
The InChIKey is ASEGUDSCHQVPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-16-9-17(2)11-20(10-16)24(27)25-14-21-12-19(5-8-23(21)30-15-18(25)3)13-26(22-6-7-22)31(4,28)29/h5,8-12,18,22H,6-7,13-15H2,1-4H3.
What are the key properties of N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide?
N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide has a molecular weight of 442.58 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 171143361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).