3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide

C19H24N2O6S2 — CID 17248759

IUPAC3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC
InChIInChI=1S/C19H24N2O6S2/c1-26-18-10-9-17(13-19(18)27-2)28(22,23)20-14-15-5-7-16(8-6-15)29(24,25)21-11-3-4-12-21/h5-10,13,20H,3-4,11-12,14H2,1-2H3
InChIKeyBSRWVHWSMREYOO-UHFFFAOYSA-N
MW440.54 g/mol
LogP1.97
Rot. Bonds8

About 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide

3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide (PubChem CID 17248759) has the molecular formula C19H24N2O6S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
PubChem CID17248759
Molecular FormulaC19H24N2O6S2
Molecular Weight440.54 g/mol
Exact Mass440.11
IUPAC Name3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC
InChIInChI=1S/C19H24N2O6S2/c1-26-18-10-9-17(13-19(18)27-2)28(22,23)20-14-15-5-7-16(8-6-15)29(24,25)21-11-3-4-12-21/h5-10,13,20H,3-4,11-12,14H2,1-2H3
InChIKeyBSRWVHWSMREYOO-UHFFFAOYSA-N
XLogP1.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248763
3-chloro-4-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126082
4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126227
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 9191426
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561285
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861770
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
CID 17248888
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861767
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777
3,4-dimethoxy-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 46778268
3,4-dimethoxy-N-[[4-(phenylmethoxymethyl)phenyl]methyl]benzenesulfonamide
CID 39665317
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 46820900

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide (CID 17248759) is 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide?
The InChIKey is BSRWVHWSMREYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S2/c1-26-18-10-9-17(13-19(18)27-2)28(22,23)20-14-15-5-7-16(8-6-15)29(24,25)21-11-3-4-12-21/h5-10,13,20H,3-4,11-12,14H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide?
3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide has a molecular weight of 440.54 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 17248759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).