(2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H27ClN2O4S — CID 95080762

IUPAC(2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCC3=CCCCC3)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H27ClN2O4S/c1-17-7-10-20(11-8-17)32(29,30)27-16-23(31-22-12-9-19(25)15-21(22)27)24(28)26-14-13-18-5-3-2-4-6-18/h5,7-12,15,23H,2-4,6,13-14,16H2,1H3,(H,26,28)/t23-/m0/s1
InChIKeyMAEIRKIMJYDLNB-QHCPKHFHSA-N
MW475.01 g/mol
LogP4.61
Rot. Bonds6

About (2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080762) has the molecular formula C24H27ClN2O4S and a molecular weight of 475.01 g/mol. Its IUPAC name is (2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID95080762
Molecular FormulaC24H27ClN2O4S
Molecular Weight475.01 g/mol
Exact Mass474.14
IUPAC Name(2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCC3=CCCCC3)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C24H27ClN2O4S/c1-17-7-10-20(11-8-17)32(29,30)27-16-23(31-22-12-9-19(25)15-21(22)27)24(28)26-14-13-18-5-3-2-4-6-18/h5,7-12,15,23H,2-4,6,13-14,16H2,1H3,(H,26,28)/t23-/m0/s1
InChIKeyMAEIRKIMJYDLNB-QHCPKHFHSA-N
XLogP4.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133236097
(2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125066063
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
(2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080791
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
(2R)-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064724
(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065287
(2R)-N-(1,3-benzodioxol-5-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080751
(2S)-6-chloro-N-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080758
(2S)-N-(3-acetylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080780

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080762) is (2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCC3=CCCCC3)Oc3ccc(Cl)cc32)cc1.
What is the InChIKey of (2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MAEIRKIMJYDLNB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27ClN2O4S/c1-17-7-10-20(11-8-17)32(29,30)27-16-23(31-22-12-9-19(25)15-21(22)27)24(28)26-14-13-18-5-3-2-4-6-18/h5,7-12,15,23H,2-4,6,13-14,16H2,1H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 475.01 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).