6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H27ClN2O4S — CID 133210569

IUPAC6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)(C)Cc3ccccc3)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C26H27ClN2O4S/c1-18-9-12-21(13-10-18)34(31,32)29-17-24(33-23-14-11-20(27)15-22(23)29)25(30)28-26(2,3)16-19-7-5-4-6-8-19/h4-15,24H,16-17H2,1-3H3,(H,28,30)
InChIKeyAYXRDNVYHAKWSG-UHFFFAOYSA-N
MW499.03 g/mol
LogP4.74
Rot. Bonds6

About 6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133210569) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is 6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133210569
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)(C)Cc3ccccc3)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C26H27ClN2O4S/c1-18-9-12-21(13-10-18)34(31,32)29-17-24(33-23-14-11-20(27)15-22(23)29)25(30)28-26(2,3)16-19-7-5-4-6-8-19/h4-15,24H,16-17H2,1-3H3,(H,28,30)
InChIKeyAYXRDNVYHAKWSG-UHFFFAOYSA-N
XLogP4.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100646370
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
(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)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133234527
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133265139
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125052581
(2S)-4-(benzenesulfonyl)-6-chloro-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080377
(2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080791
(2R)-N-(1,3-benzodioxol-5-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080751
(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 6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133210569) is 6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)(C)Cc3ccccc3)Oc3ccc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AYXRDNVYHAKWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-18-9-12-21(13-10-18)34(31,32)29-17-24(33-23-14-11-20(27)15-22(23)29)25(30)28-26(2,3)16-19-7-5-4-6-8-19/h4-15,24H,16-17H2,1-3H3,(H,28,30).
What are the key properties of 6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 499.03 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methyl-1-phenylpropan-2-yl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133210569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).