2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide

C28H26ClN3O5S — CID 58009726

IUPAC2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(Oc3ccncc3)cc2)cc1
InChIInChI=1S/C28H26ClN3O5S/c1-20-26(29)4-3-5-27(20)32(19-28(33)31-18-21-6-8-22(36-2)9-7-21)38(34,35)25-12-10-23(11-13-25)37-24-14-16-30-17-15-24/h3-17H,18-19H2,1-2H3,(H,31,33)
InChIKeyXTXIRQMEEUXNFI-UHFFFAOYSA-N
MW552.05 g/mol
LogP5.36
Rot. Bonds10

About 2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide

2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 58009726) has the molecular formula C28H26ClN3O5S and a molecular weight of 552.05 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID58009726
Molecular FormulaC28H26ClN3O5S
Molecular Weight552.05 g/mol
Exact Mass551.13
IUPAC Name2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(Oc3ccncc3)cc2)cc1
InChIInChI=1S/C28H26ClN3O5S/c1-20-26(29)4-3-5-27(20)32(19-28(33)31-18-21-6-8-22(36-2)9-7-21)38(34,35)25-12-10-23(11-13-25)37-24-14-16-30-17-15-24/h3-17H,18-19H2,1-2H3,(H,31,33)
InChIKeyXTXIRQMEEUXNFI-UHFFFAOYSA-N
XLogP5.36
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.05
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-2-methyl-N-(3-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 58009542
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3764513
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28634112
2-[2-chloro-N-(4-methoxyphenyl)sulfonyl-5-(trifluoromethyl)anilino]-N-(pyridin-4-ylmethyl)acetamide
CID 71730899
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-pyridin-2-ylphenyl)methyl]acetamide
CID 58009444
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-nitrosophenyl)methyl]acetamide
CID 89196822
amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
CID 71022526
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1338814
(E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 58009433
N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 71022482
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide (CID 58009726) is 2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(Oc3ccncc3)cc2)cc1.
What is the InChIKey of 2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is XTXIRQMEEUXNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O5S/c1-20-26(29)4-3-5-27(20)32(19-28(33)31-18-21-6-8-22(36-2)9-7-21)38(34,35)25-12-10-23(11-13-25)37-24-14-16-30-17-15-24/h3-17H,18-19H2,1-2H3,(H,31,33).
What are the key properties of 2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide?
2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 552.05 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methyl-N-(4-pyridin-4-yloxyphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 58009726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).