1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide

C18H21N3O4S2 — CID 55564950

IUPAC1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2cccnc2)C2CC2)cc1
InChIInChI=1S/C18H21N3O4S2/c22-26(23,20-15-3-4-15)17-7-9-18(10-8-17)27(24,25)21(16-5-6-16)13-14-2-1-11-19-12-14/h1-2,7-12,15-16,20H,3-6,13H2
InChIKeyDFYOEOSXXVAWIT-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.88
Rot. Bonds8

About 1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide

1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 55564950) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide
PubChem CID55564950
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2cccnc2)C2CC2)cc1
InChIInChI=1S/C18H21N3O4S2/c22-26(23,20-15-3-4-15)17-7-9-18(10-8-17)27(24,25)21(16-5-6-16)13-14-2-1-11-19-12-14/h1-2,7-12,15-16,20H,3-6,13H2
InChIKeyDFYOEOSXXVAWIT-UHFFFAOYSA-N
XLogP1.88
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-4-ethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 51204434
4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide
CID 3769450
N-cyclopropyl-2,3-dioxo-N-(pyridin-3-ylmethyl)-1,4-dihydroquinoxaline-6-sulfonamide
CID 55511974
2-chloro-N-cyclopropyl-N-(pyridin-3-ylmethyl)pyridine-3-sulfonamide
CID 61042316
N-cyclopropyl-1-(oxan-4-yl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 71997817
4-(cyclobutylsulfamoyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 70717840
3-[4-(cyclopentylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 110355634
2-[cyclopropylsulfamoyl(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
CID 154840056
methyl 4-[cyclopropyl(pyridin-3-ylmethyl)sulfamoyl]butanoate
CID 61460740
4-[[(3S)-oxolan-3-yl]sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 97115789
N-cyclopropyl-N-(3,3-dimethylbutyl)pyridine-3-sulfonamide
CID 86817906
N-cyclopropyl-N-(pyridin-3-ylmethyl)-4-(trifluoromethylsulfonyl)benzamide
CID 37028672

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide (CID 55564950) is 1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2cccnc2)C2CC2)cc1.
What is the InChIKey of 1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is DFYOEOSXXVAWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c22-26(23,20-15-3-4-15)17-7-9-18(10-8-17)27(24,25)21(16-5-6-16)13-14-2-1-11-19-12-14/h1-2,7-12,15-16,20H,3-6,13H2.
What are the key properties of 1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide?
1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 407.52 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 55564950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).