4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

C22H29ClN2O5S2 — CID 3189851

IUPAC4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)CC2CCCO2)cc1
InChIInChI=1S/C22H29ClN2O5S2/c1-3-24(4-2)31(26,27)21-11-13-22(14-12-21)32(28,29)25(17-20-6-5-15-30-20)16-18-7-9-19(23)10-8-18/h7-14,20H,3-6,15-17H2,1-2H3
InChIKeyMDPDEHPDNBYCLQ-UHFFFAOYSA-N
MW501.07 g/mol
LogP3.74
Rot. Bonds10

About 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 3189851) has the molecular formula C22H29ClN2O5S2 and a molecular weight of 501.07 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID3189851
Molecular FormulaC22H29ClN2O5S2
Molecular Weight501.07 g/mol
Exact Mass500.12
IUPAC Name4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)CC2CCCO2)cc1
InChIInChI=1S/C22H29ClN2O5S2/c1-3-24(4-2)31(26,27)21-11-13-22(14-12-21)32(28,29)25(17-20-6-5-15-30-20)16-18-7-9-19(23)10-8-18/h7-14,20H,3-6,15-17H2,1-2H3
InChIKeyMDPDEHPDNBYCLQ-UHFFFAOYSA-N
XLogP3.74
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.07
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189852
1-N-benzyl-1-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-[[(2S)-oxolan-2-yl]methyl]benzene-1,4-disulfonamide
CID 25410526
1-(4-chlorophenyl)-N-ethyl-N-(oxan-2-ylmethyl)methanesulfonamide
CID 131952531
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1327879
4-ethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 55386619
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1166795
N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176687
4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98100751
4-chloro-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3186058
4-chloro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1073171
N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 39965123
N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 131920000

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (CID 3189851) is 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)CC2CCCO2)cc1.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is MDPDEHPDNBYCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O5S2/c1-3-24(4-2)31(26,27)21-11-13-22(14-12-21)32(28,29)25(17-20-6-5-15-30-20)16-18-7-9-19(23)10-8-18/h7-14,20H,3-6,15-17H2,1-2H3.
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 501.07 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 3189851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).