(2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C21H25ClN2O4S — CID 94024880

IUPAC(2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(C)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-4-17(15-7-5-14(2)6-8-15)23-21(25)20-11-12-24(29(3,26)27)18-13-16(22)9-10-19(18)28-20/h5-10,13,17,20H,4,11-12H2,1-3H3,(H,23,25)/t17-,20+/m1/s1
InChIKeyCPDODKYCBWKWJJ-XLIONFOSSA-N
MW436.96 g/mol
LogP3.83
Rot. Bonds5

About (2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 94024880) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is (2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID94024880
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name(2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(C)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-4-17(15-7-5-14(2)6-8-15)23-21(25)20-11-12-24(29(3,26)27)18-13-16(22)9-10-19(18)28-20/h5-10,13,17,20H,4,11-12H2,1-3H3,(H,23,25)/t17-,20+/m1/s1
InChIKeyCPDODKYCBWKWJJ-XLIONFOSSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776502
(2R)-6-chloro-4-methylsulfonyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080105
(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024842
N-butyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924238
7-chloro-5-methylsulfonyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923759
(2S)-7-chloro-N-(2-ethylsulfanylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94025608
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578
7-chloro-N-(2-ethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43919331
(2R)-7-methyl-5-methylsulfonyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081280
(2R)-7-chloro-N-(2,3-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490966
(2S)-7-chloro-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490252

Frequently Asked Questions

What is the IUPAC name of (2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 94024880) is (2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CC[C@@H](NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(C)cc1.
What is the InChIKey of (2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is CPDODKYCBWKWJJ-XLIONFOSSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-4-17(15-7-5-14(2)6-8-15)23-21(25)20-11-12-24(29(3,26)27)18-13-16(22)9-10-19(18)28-20/h5-10,13,17,20H,4,11-12H2,1-3H3,(H,23,25)/t17-,20+/m1/s1.
What are the key properties of (2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 436.96 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 94024880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).