N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide

C18H19ClN2O4S — CID 100783444

IUPACN-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](CC(=O)N1CCOc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-26(23,24)20-15(13-6-8-14(19)9-7-13)12-18(22)21-10-11-25-17-5-3-2-4-16(17)21/h2-9,15,20H,10-12H2,1H3/t15-/m0/s1
InChIKeyPWALRMORHLIAAL-HNNXBMFYSA-N
MW394.88 g/mol
LogP2.75
Rot. Bonds5

About N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide

N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide (PubChem CID 100783444) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide
PubChem CID100783444
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC NameN-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](CC(=O)N1CCOc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-26(23,24)20-15(13-6-8-14(19)9-7-13)12-18(22)21-10-11-25-17-5-3-2-4-16(17)21/h2-9,15,20H,10-12H2,1H3/t15-/m0/s1
InChIKeyPWALRMORHLIAAL-HNNXBMFYSA-N
XLogP2.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-benzyl-4-[(3S)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100783458
(2R)-4-[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100783476
N-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxo-1-phenylpropyl]benzamide
CID 166206936
4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide
CID 32611678
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-phenylpropanamide
CID 133255245
(3S)-N,N-dibenzyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783863
4-[3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255102
(3S)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783701
N-benzyl-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]methanesulfonamide
CID 100794182
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(2-methylphenyl)propanamide
CID 133255260
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
CID 61258539

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide (CID 100783444) is N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide is CS(=O)(=O)N[C@@H](CC(=O)N1CCOc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide?
The InChIKey is PWALRMORHLIAAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-26(23,24)20-15(13-6-8-14(19)9-7-13)12-18(22)21-10-11-25-17-5-3-2-4-16(17)21/h2-9,15,20H,10-12H2,1H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide?
N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide has a molecular weight of 394.88 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 100783444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).