4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide

C21H27N3O5S2 — CID 645656

IUPAC4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-3-24(4-2)31(28,29)20-13-11-19(12-14-20)30(26,27)22-18-9-7-17(8-10-18)21(25)23-15-5-6-16-23/h7-14,22H,3-6,15-16H2,1-2H3
InChIKeyIHKHXKCZBQFYNY-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.75
Rot. Bonds8

About 4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide

4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide (PubChem CID 645656) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide
PubChem CID645656
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-3-24(4-2)31(28,29)20-13-11-19(12-14-20)30(26,27)22-18-9-7-17(8-10-18)21(25)23-15-5-6-16-23/h7-14,22H,3-6,15-16H2,1-2H3
InChIKeyIHKHXKCZBQFYNY-UHFFFAOYSA-N
XLogP2.75
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11064601
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CID 2361079
N,4-dimethyl-N-[4-(piperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1041096
N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-prop-2-enylbenzamide
CID 20225368
N-butyl-4-[(phenylsulfonyl)amino]benzamide
CID 2224401
4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide
CID 16749975
acs.jmedchem.1c00409_ST.181
CID 162533685
4-[[4-(sulfamoylamino)phenyl]sulfonylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 60201578
4-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]benzamide
CID 738960
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-isopropenylphenyl)propanamide
CID 1003709
4-(Benzenesulfonyl-methyl-amino)-N-cyclopentyl-benzamide
CID 1106330

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide (CID 645656) is 4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide?
The InChIKey is IHKHXKCZBQFYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-3-24(4-2)31(28,29)20-13-11-19(12-14-20)30(26,27)22-18-9-7-17(8-10-18)21(25)23-15-5-6-16-23/h7-14,22H,3-6,15-16H2,1-2H3.
What are the key properties of 4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide?
4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide has a molecular weight of 465.60 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 645656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).