N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

C20H24ClN3O4S — CID 55845623

IUPACN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCC(C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCOc2ccccc2C1
InChIInChI=1S/C20H24ClN3O4S/c1-14(24-10-11-28-18-7-5-4-6-15(18)13-24)20(25)22-16-8-9-17(21)19(12-16)29(26,27)23(2)3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyCNJBEFAEWJYMQI-UHFFFAOYSA-N
MW437.95 g/mol
LogP2.81
Rot. Bonds5

About N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (PubChem CID 55845623) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
PubChem CID55845623
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCC(C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCOc2ccccc2C1
InChIInChI=1S/C20H24ClN3O4S/c1-14(24-10-11-28-18-7-5-4-6-15(18)13-24)20(25)22-16-8-9-17(21)19(12-16)29(26,27)23(2)3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyCNJBEFAEWJYMQI-UHFFFAOYSA-N
XLogP2.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248339
(2R)-2-(azocan-1-yl)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 9460403
(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide
CID 93235525
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55868195
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 55499698
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-phenylphenyl)propanamide
CID 55845746
(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250051
(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propanamide
CID 95275291
2-[benzyl(methyl)amino]-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 18093868
(2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248461
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[ethyl(thiophen-2-ylmethyl)amino]propanamide
CID 112798578
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (CID 55845623) is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The canonical SMILES for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is CC(C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCOc2ccccc2C1.
What is the InChIKey of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The InChIKey is CNJBEFAEWJYMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c1-14(24-10-11-28-18-7-5-4-6-15(18)13-24)20(25)22-16-8-9-17(21)19(12-16)29(26,27)23(2)3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide has a molecular weight of 437.95 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is sourced from PubChem (CID 55845623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).