(2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H26N2O4S — CID 125066063

IUPAC(2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3=CCCCC3)Oc3ccccc32)cc1
InChIInChI=1S/C23H26N2O4S/c1-17-11-13-19(14-12-17)30(27,28)25-16-22(29-21-10-6-5-9-20(21)25)23(26)24-15-18-7-3-2-4-8-18/h5-7,9-14,22H,2-4,8,15-16H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyZNNYZWVHNJJZEI-JOCHJYFZSA-N
MW426.54 g/mol
LogP3.57
Rot. Bonds5

About (2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125066063) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125066063
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3=CCCCC3)Oc3ccccc32)cc1
InChIInChI=1S/C23H26N2O4S/c1-17-11-13-19(14-12-17)30(27,28)25-16-22(29-21-10-6-5-9-20(21)25)23(26)24-15-18-7-3-2-4-8-18/h5-7,9-14,22H,2-4,8,15-16H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyZNNYZWVHNJJZEI-JOCHJYFZSA-N
XLogP3.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.57
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
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869
(2S)-6-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080762
N-(cyclohexylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229208
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280784
(2R)-6-methyl-N-[(2-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080461
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250502
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43877009
(2R)-N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178476
(2S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178474
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125066063) is (2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3=CCCCC3)Oc3ccccc32)cc1.
What is the InChIKey of (2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZNNYZWVHNJJZEI-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-17-11-13-19(14-12-17)30(27,28)25-16-22(29-21-10-6-5-9-20(21)25)23(26)24-15-18-7-3-2-4-8-18/h5-7,9-14,22H,2-4,8,15-16H2,1H3,(H,24,26)/t22-/m1/s1.
What are the key properties of (2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyclohexen-1-ylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125066063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).