N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide

C26H23Cl2N3O5S — CID 70328632

IUPACN-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESCC1Oc2ccc(S(=O)(=O)N(Cc3nccn3C)c3ccc(Cl)cc3C(O)c3ccccc3Cl)cc2O1
InChIInChI=1S/C26H23Cl2N3O5S/c1-16-35-23-10-8-18(14-24(23)36-16)37(33,34)31(15-25-29-11-12-30(25)2)22-9-7-17(27)13-20(22)26(32)19-5-3-4-6-21(19)28/h3-14,16,26,32H,15H2,1-2H3
InChIKeyNVELGFDRFRNPRI-UHFFFAOYSA-N
MW560.46 g/mol
LogP5.32
Rot. Bonds7

About N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide

N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 70328632) has the molecular formula C26H23Cl2N3O5S and a molecular weight of 560.46 g/mol. Its IUPAC name is N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID70328632
Molecular FormulaC26H23Cl2N3O5S
Molecular Weight560.46 g/mol
Exact Mass559.07
IUPAC NameN-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESCC1Oc2ccc(S(=O)(=O)N(Cc3nccn3C)c3ccc(Cl)cc3C(O)c3ccccc3Cl)cc2O1
InChIInChI=1S/C26H23Cl2N3O5S/c1-16-35-23-10-8-18(14-24(23)36-16)37(33,34)31(15-25-29-11-12-30(25)2)22-9-7-17(27)13-20(22)26(32)19-5-3-4-6-21(19)28/h3-14,16,26,32H,15H2,1-2H3
InChIKeyNVELGFDRFRNPRI-UHFFFAOYSA-N
XLogP5.32
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(2-chlorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
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1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide
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2-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
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3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63369043
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CID 17477970
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CID 79744422
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2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-[(1-methylimidazol-2-yl)methyl]aniline
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5-chloro-2-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide (CID 70328632) is N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide is CC1Oc2ccc(S(=O)(=O)N(Cc3nccn3C)c3ccc(Cl)cc3C(O)c3ccccc3Cl)cc2O1.
What is the InChIKey of N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is NVELGFDRFRNPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O5S/c1-16-35-23-10-8-18(14-24(23)36-16)37(33,34)31(15-25-29-11-12-30(25)2)22-9-7-17(27)13-20(22)26(32)19-5-3-4-6-21(19)28/h3-14,16,26,32H,15H2,1-2H3.
What are the key properties of N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 560.46 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 70328632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).