N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

C26H29ClN2O4S — CID 3837

IUPACN-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3
InChIKeyLLLQTDSSHZREGW-UHFFFAOYSA-N
MW501.05 g/mol
LogP4.68
Rot. Bonds11

About N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 3837) has the molecular formula C26H29ClN2O4S and a molecular weight of 501.05 g/mol. Its IUPAC name is N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
PubChem CID3837
Molecular FormulaC26H29ClN2O4S
Molecular Weight501.05 g/mol
Exact Mass500.15
IUPAC NameN-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3
InChIKeyLLLQTDSSHZREGW-UHFFFAOYSA-N
XLogP4.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
KN-93
CID 5312122
N-(3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71263344
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
CID 71584157
3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide
CID 57519549
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
CID 71623228
N-[[4-(diethylamino)phenyl]methyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 71624180
N-[2-(4-cyanophenyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 122184590
N-(5-Chloro-2-methylphenyl)-2-[N-(2-phenylethyl)4-methoxybenzenesulfonamido]acetamide
CID 1359956
N-[5-chloro-2-(hydroxymethyl)phenyl]-4-methoxy-N-pentan-2-ylbenzenesulfonamide
CID 44432757
(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide
CID 5353702
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methoxybenzenesulfonamide
CID 71609386

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 3837) is N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The InChIKey is LLLQTDSSHZREGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3.
What are the key properties of N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 501.05 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 3837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).