N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide

C19H20Cl2N2O5S — CID 21367254

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCc1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H20Cl2N2O5S/c1-29(25,26)23(16-10-14(20)5-6-15(16)21)8-2-3-19(24)22-11-13-4-7-17-18(9-13)28-12-27-17/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,22,24)
InChIKeyXZMASJJZYJLDJA-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.58
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide (PubChem CID 21367254) has the molecular formula C19H20Cl2N2O5S and a molecular weight of 459.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
PubChem CID21367254
Molecular FormulaC19H20Cl2N2O5S
Molecular Weight459.35 g/mol
Exact Mass458.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCc1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H20Cl2N2O5S/c1-29(25,26)23(16-10-14(20)5-6-15(16)21)8-2-3-19(24)22-11-13-4-7-17-18(9-13)28-12-27-17/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,22,24)
InChIKeyXZMASJJZYJLDJA-UHFFFAOYSA-N
XLogP3.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 1090652
4-(2,5-dichloro-N-methylsulfonylanilino)-N-propylbutanamide
CID 21367329
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
CID 1090676
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 21366810
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
CID 113141625
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide
CID 99949271
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
N-[2-(2,5-dichloro-N-methylsulfonylanilino)ethyl]pentanamide
CID 113071973
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
CID 113138355
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
CID 53287677
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-ethylphenyl)butanamide
CID 21366899

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide (CID 21367254) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)NCc1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide?
The InChIKey is XZMASJJZYJLDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5S/c1-29(25,26)23(16-10-14(20)5-6-15(16)21)8-2-3-19(24)22-11-13-4-7-17-18(9-13)28-12-27-17/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide has a molecular weight of 459.35 g/mol, XLogP of 3.58, 8 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-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 21367254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).