1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide

C27H28N2O6S2 — CID 156904790

IUPAC1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(S(=O)(=O)Cc3ccccc3)c2)cc1
InChIInChI=1S/C27H28N2O6S2/c1-34-25-12-8-22(9-13-25)18-29(19-23-10-14-26(35-2)15-11-23)37(32,33)27-16-17-28(20-27)36(30,31)21-24-6-4-3-5-7-24/h3-17,20H,18-19,21H2,1-2H3
InChIKeyHIGCHIIZCOTORM-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.27
Rot. Bonds11

About 1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide

1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide (PubChem CID 156904790) has the molecular formula C27H28N2O6S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide
PubChem CID156904790
Molecular FormulaC27H28N2O6S2
Molecular Weight540.66 g/mol
Exact Mass540.14
IUPAC Name1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(S(=O)(=O)Cc3ccccc3)c2)cc1
InChIInChI=1S/C27H28N2O6S2/c1-34-25-12-8-22(9-13-25)18-29(19-23-10-14-26(35-2)15-11-23)37(32,33)27-16-17-28(20-27)36(30,31)21-24-6-4-3-5-7-24/h3-17,20H,18-19,21H2,1-2H3
InChIKeyHIGCHIIZCOTORM-UHFFFAOYSA-N
XLogP4.27
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
N-benzyl-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 1058767
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 22711767
1-[2-(dimethylamino)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-oxopyridine-3-sulfonamide
CID 137402503
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
N-(furan-2-ylmethyl)-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 3696608
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide?
The IUPAC name of 1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide (CID 156904790) is 1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide.
What is the SMILES notation for 1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide?
The canonical SMILES for 1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccn(S(=O)(=O)Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide?
The InChIKey is HIGCHIIZCOTORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S2/c1-34-25-12-8-22(9-13-25)18-29(19-23-10-14-26(35-2)15-11-23)37(32,33)27-16-17-28(20-27)36(30,31)21-24-6-4-3-5-7-24/h3-17,20H,18-19,21H2,1-2H3.
What are the key properties of 1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide?
1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide has a molecular weight of 540.66 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N,N-bis[(4-methoxyphenyl)methyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 156904790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).