(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H25ClN2O4S — CID 125088203

IUPAC(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc2c(c1)CCC2
InChIInChI=1S/C26H25ClN2O4S/c1-17(19-10-9-18-5-4-6-20(18)15-19)28-26(30)25-16-29(23-7-2-3-8-24(23)33-25)34(31,32)22-13-11-21(27)12-14-22/h2-3,7-15,17,25H,4-6,16H2,1H3,(H,28,30)/t17-,25+/m0/s1
InChIKeyZFTTYLGRZLHGEW-SSOJOUAXSA-N
MW497.02 g/mol
LogP4.66
Rot. Bonds5

About (2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125088203) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is (2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125088203
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC Name(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc2c(c1)CCC2
InChIInChI=1S/C26H25ClN2O4S/c1-17(19-10-9-18-5-4-6-20(18)15-19)28-26(30)25-16-29(23-7-2-3-8-24(23)33-25)34(31,32)22-13-11-21(27)12-14-22/h2-3,7-15,17,25H,4-6,16H2,1H3,(H,28,30)/t17-,25+/m0/s1
InChIKeyZFTTYLGRZLHGEW-SSOJOUAXSA-N
XLogP4.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125081438
(2R)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079491
(2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125084305
(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125083052
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078893
(2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125077307
(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125087747
6-chloro-4-methylsulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190792
4-(4-chlorophenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220060
4-(benzenesulfonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165161
6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190802
(2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078174

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125088203) is (2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc2c(c1)CCC2.
What is the InChIKey of (2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZFTTYLGRZLHGEW-SSOJOUAXSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-17(19-10-9-18-5-4-6-20(18)15-19)28-26(30)25-16-29(23-7-2-3-8-24(23)33-25)34(31,32)22-13-11-21(27)12-14-22/h2-3,7-15,17,25H,4-6,16H2,1H3,(H,28,30)/t17-,25+/m0/s1.
What are the key properties of (2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125088203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).