(2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C19H19N3O4S — CID 93491568

IUPAC(2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccccc21
InChIInChI=1S/C19H19N3O4S/c1-27(24,25)22-13-11-18(26-17-5-3-2-4-16(17)22)19(23)21-15-8-6-14(7-9-15)10-12-20/h2-9,18H,10-11,13H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyRKWWDHFPMUDHNF-SFHVURJKSA-N
MW385.45 g/mol
LogP2.31
Rot. Bonds4

About (2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 93491568) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID93491568
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccccc21
InChIInChI=1S/C19H19N3O4S/c1-27(24,25)22-13-11-18(26-17-5-3-2-4-16(17)22)19(23)21-15-8-6-14(7-9-15)10-12-20/h2-9,18H,10-11,13H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyRKWWDHFPMUDHNF-SFHVURJKSA-N
XLogP2.31
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924866
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922128
N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
(2R)-N-[4-(1-adamantyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38106651
(2R)-N-(3,4-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490889
(2S)-N-(4-ethylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081348
5-methylsulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776805
(2S)-5-methylsulfonyl-N-(2-phenylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94022688
7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 93491568) is (2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccccc21.
What is the InChIKey of (2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is RKWWDHFPMUDHNF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-27(24,25)22-13-11-18(26-17-5-3-2-4-16(17)22)19(23)21-15-8-6-14(7-9-15)10-12-20/h2-9,18H,10-11,13H2,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of (2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(cyanomethyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 93491568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).