2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide

C26H27ClN2O6S — CID 90121238

IUPAC2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide
SMILESCOc1c(Cl)cccc1N(CC(=O)NCc1cccc(O[C@H](C)C=O)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27ClN2O6S/c1-18-10-12-22(13-11-18)36(32,33)29(24-9-5-8-23(27)26(24)34-3)16-25(31)28-15-20-6-4-7-21(14-20)35-19(2)17-30/h4-14,17,19H,15-16H2,1-3H3,(H,28,31)/t19-/m1/s1
InChIKeyALPZXMJJGHFPFE-LJQANCHMSA-N
MW531.03 g/mol
LogP4.13
Rot. Bonds11

About 2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide

2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide (PubChem CID 90121238) has the molecular formula C26H27ClN2O6S and a molecular weight of 531.03 g/mol. Its IUPAC name is 2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide
PubChem CID90121238
Molecular FormulaC26H27ClN2O6S
Molecular Weight531.03 g/mol
Exact Mass530.13
IUPAC Name2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide
SMILESCOc1c(Cl)cccc1N(CC(=O)NCc1cccc(O[C@H](C)C=O)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27ClN2O6S/c1-18-10-12-22(13-11-18)36(32,33)29(24-9-5-8-23(27)26(24)34-3)16-25(31)28-15-20-6-4-7-21(14-20)35-19(2)17-30/h4-14,17,19H,15-16H2,1-3H3,(H,28,31)/t19-/m1/s1
InChIKeyALPZXMJJGHFPFE-LJQANCHMSA-N
XLogP4.13
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306359
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30228554
N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 71022482
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30214829
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28634112
(2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
CID 58009509
(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
CID 58009706
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30175478
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1338814
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53280506

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide?
The IUPAC name of 2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide (CID 90121238) is 2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide?
The canonical SMILES for 2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide is COc1c(Cl)cccc1N(CC(=O)NCc1cccc(O[C@H](C)C=O)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide?
The InChIKey is ALPZXMJJGHFPFE-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27ClN2O6S/c1-18-10-12-22(13-11-18)36(32,33)29(24-9-5-8-23(27)26(24)34-3)16-25(31)28-15-20-6-4-7-21(14-20)35-19(2)17-30/h4-14,17,19H,15-16H2,1-3H3,(H,28,31)/t19-/m1/s1.
What are the key properties of 2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide?
2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide has a molecular weight of 531.03 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide is sourced from PubChem (CID 90121238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).