1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

C25H32N2O6S3 — CID 3185254

IUPAC1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cccs2)cc1
InChIInChI=1S/C25H32N2O6S3/c1-5-19(2)26-35(28,29)22-9-11-23(12-10-22)36(30,31)27(18-21-7-6-16-34-21)15-14-20-8-13-24(32-3)25(17-20)33-4/h6-13,16-17,19,26H,5,14-15,18H2,1-4H3
InChIKeySTGROPKKZNMECS-UHFFFAOYSA-N
MW552.74 g/mol
LogP4.28
Rot. Bonds13

About 1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 3185254) has the molecular formula C25H32N2O6S3 and a molecular weight of 552.74 g/mol. Its IUPAC name is 1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID3185254
Molecular FormulaC25H32N2O6S3
Molecular Weight552.74 g/mol
Exact Mass552.14
IUPAC Name1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cccs2)cc1
InChIInChI=1S/C25H32N2O6S3/c1-5-19(2)26-35(28,29)22-9-11-23(12-10-22)36(30,31)27(18-21-7-6-16-34-21)15-14-20-8-13-24(32-3)25(17-20)33-4/h6-13,16-17,19,26H,5,14-15,18H2,1-4H3
InChIKeySTGROPKKZNMECS-UHFFFAOYSA-N
XLogP4.28
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.74
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 3185254) is 1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2cccs2)cc1.
What is the InChIKey of 1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is STGROPKKZNMECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S3/c1-5-19(2)26-35(28,29)22-9-11-23(12-10-22)36(30,31)27(18-21-7-6-16-34-21)15-14-20-8-13-24(32-3)25(17-20)33-4/h6-13,16-17,19,26H,5,14-15,18H2,1-4H3.
What are the key properties of 1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 552.74 g/mol, XLogP of 4.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butan-2-yl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 3185254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).