3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid

C28H29ClN4O7S — CID 58009590

IUPAC3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
SMILESCc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1
InChIInChI=1S/C28H29ClN4O7S/c1-19-24(29)6-3-7-25(19)33(18-26(34)30-17-20-4-2-5-21(16-20)27(35)36)41(38,39)23-10-8-22(9-11-23)31-28(37)32-12-14-40-15-13-32/h2-11,16H,12-15,17-18H2,1H3,(H,30,34)(H,31,37)(H,35,36)
InChIKeySJHBOUGUMOBILX-UHFFFAOYSA-N
MW601.08 g/mol
LogP3.72
Rot. Bonds9

About 3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid

3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid (PubChem CID 58009590) has the molecular formula C28H29ClN4O7S and a molecular weight of 601.08 g/mol. Its IUPAC name is 3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
PubChem CID58009590
Molecular FormulaC28H29ClN4O7S
Molecular Weight601.08 g/mol
Exact Mass600.14
IUPAC Name3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
SMILESCc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1
InChIInChI=1S/C28H29ClN4O7S/c1-19-24(29)6-3-7-25(19)33(18-26(34)30-17-20-4-2-5-21(16-20)27(35)36)41(38,39)23-10-8-22(9-11-23)31-28(37)32-12-14-40-15-13-32/h2-11,16H,12-15,17-18H2,1H3,(H,30,34)(H,31,37)(H,35,36)
InChIKeySJHBOUGUMOBILX-UHFFFAOYSA-N
XLogP3.72
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.08
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009556
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520
3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009499
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
3-[[[2-[3-chloro-2-(2-hydroxyethyl)-N-(4-methylphenyl)sulfonylanilino]acetyl]amino]methyl]benzoic acid
CID 58009619
3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
CID 24883247
3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid
CID 58009717
5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid
CID 24883246
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-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100501304
3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid
CID 58009567
(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
CID 58009706

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid (CID 58009590) is 3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid is Cc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1.
What is the InChIKey of 3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The InChIKey is SJHBOUGUMOBILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O7S/c1-19-24(29)6-3-7-25(19)33(18-26(34)30-17-20-4-2-5-21(16-20)27(35)36)41(38,39)23-10-8-22(9-11-23)31-28(37)32-12-14-40-15-13-32/h2-11,16H,12-15,17-18H2,1H3,(H,30,34)(H,31,37)(H,35,36).
What are the key properties of 3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid?
3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid has a molecular weight of 601.08 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58009590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).