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

C21H24N2O4S — CID 125042920

IUPAC(2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@@H](C(=O)N[C@H]2CCCc3ccccc32)Oc2ccccc21
InChIInChI=1S/C21H24N2O4S/c1-28(25,26)23-14-13-20(27-19-12-5-4-11-18(19)23)21(24)22-17-10-6-8-15-7-2-3-9-16(15)17/h2-5,7,9,11-12,17,20H,6,8,10,13-14H2,1H3,(H,22,24)/t17-,20-/m0/s1
InChIKeyWHELUIZRFJGJKR-PXNSSMCTSA-N
MW400.50 g/mol
LogP2.80
Rot. Bonds3

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

(2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 125042920) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID125042920
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@@H](C(=O)N[C@H]2CCCc3ccccc32)Oc2ccccc21
InChIInChI=1S/C21H24N2O4S/c1-28(25,26)23-14-13-20(27-19-12-5-4-11-18(19)23)21(24)22-17-10-6-8-15-7-2-3-9-16(15)17/h2-5,7,9,11-12,17,20H,6,8,10,13-14H2,1H3,(H,22,24)/t17-,20-/m0/s1
InChIKeyWHELUIZRFJGJKR-PXNSSMCTSA-N
XLogP2.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-4-methylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46776102
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151
(2S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94023409
(2S)-4-benzylsulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94012556
4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886163
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2R)-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93070536
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
1-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-5-carboxamide
CID 8777525
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)cyclopropanecarboxamide
CID 110424127
1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 22521198

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 125042920) is (2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CC[C@@H](C(=O)N[C@H]2CCCc3ccccc32)Oc2ccccc21.
What is the InChIKey of (2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is WHELUIZRFJGJKR-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-28(25,26)23-14-13-20(27-19-12-5-4-11-18(19)23)21(24)22-17-10-6-8-15-7-2-3-9-16(15)17/h2-5,7,9,11-12,17,20H,6,8,10,13-14H2,1H3,(H,22,24)/t17-,20-/m0/s1.
What are the key properties of (2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 125042920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).