N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide

C19H22Cl2N3O4S+ — CID 2336349

IUPACN-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)N1CC[NH+](CCO)CC1
InChIInChI=1S/C19H21Cl2N3O4S/c20-15-4-5-17(21)18(13-15)22-29(27,28)16-3-1-2-14(12-16)19(26)24-8-6-23(7-9-24)10-11-25/h1-5,12-13,22,25H,6-11H2/p+1
InChIKeyORFFHOKYIMRMST-UHFFFAOYSA-O
MW459.38 g/mol
LogP1.13
Rot. Bonds6

About N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide

N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide (PubChem CID 2336349) has the molecular formula C19H22Cl2N3O4S+ and a molecular weight of 459.38 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide
PubChem CID2336349
Molecular FormulaC19H22Cl2N3O4S+
Molecular Weight459.38 g/mol
Exact Mass458.07
IUPAC NameN-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)N1CC[NH+](CCO)CC1
InChIInChI=1S/C19H21Cl2N3O4S/c20-15-4-5-17(21)18(13-15)22-29(27,28)16-3-1-2-14(12-16)19(26)24-8-6-23(7-9-24)10-11-25/h1-5,12-13,22,25H,6-11H2/p+1
InChIKeyORFFHOKYIMRMST-UHFFFAOYSA-O
XLogP1.13
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
CID 18531723
N-(2,5-dichlorophenyl)-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide
CID 2331634
N-(5-chloro-2-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063322
N-(4-chloro-2-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063323
3-acetyl-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55767362
N-(2-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 4806668
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 29465366
N-(4-chlorophenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 26583510
N-(4-chlorophenyl)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26693557
ethyl 1-[3-[(5-chloro-2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate
CID 26591578
3-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
CID 8504645
3-[(2-chloro-5-methylphenyl)sulfamoyl]benzoic acid
CID 103768285

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide (CID 2336349) is N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)N1CC[NH+](CCO)CC1.
What is the InChIKey of N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide?
The InChIKey is ORFFHOKYIMRMST-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21Cl2N3O4S/c20-15-4-5-17(21)18(13-15)22-29(27,28)16-3-1-2-14(12-16)19(26)24-8-6-23(7-9-24)10-11-25/h1-5,12-13,22,25H,6-11H2/p+1.
What are the key properties of N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide?
N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide has a molecular weight of 459.38 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 2336349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).