N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C23H21ClN2O5S — CID 2278979

IUPACN-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-15-3-8-19(9-4-15)32(28,29)26(18-7-5-16(2)20(24)12-18)13-23(27)25-17-6-10-21-22(11-17)31-14-30-21/h3-12H,13-14H2,1-2H3,(H,25,27)
InChIKeyUDIWFBLSKQCCBY-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.52
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 2278979) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID2278979
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-15-3-8-19(9-4-15)32(28,29)26(18-7-5-16(2)20(24)12-18)13-23(27)25-17-6-10-21-22(11-17)31-14-30-21/h3-12H,13-14H2,1-2H3,(H,25,27)
InChIKeyUDIWFBLSKQCCBY-UHFFFAOYSA-N
XLogP4.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 2278979) is N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is UDIWFBLSKQCCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-15-3-8-19(9-4-15)32(28,29)26(18-7-5-16(2)20(24)12-18)13-23(27)25-17-6-10-21-22(11-17)31-14-30-21/h3-12H,13-14H2,1-2H3,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 472.95 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 2278979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).