2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

C24H22Cl3N3O4S — CID 134404543

IUPAC2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C24H22Cl3N3O4S/c1-34-22-5-3-2-4-21(22)29-10-12-30(13-11-29)24(31)16-6-8-17(9-7-16)28-35(32,33)23-15-19(26)18(25)14-20(23)27/h2-9,14-15,28H,10-13H2,1H3
InChIKeyULMKRXQMSXPVQU-UHFFFAOYSA-N
MW554.88 g/mol
LogP5.42
Rot. Bonds6

About 2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 134404543) has the molecular formula C24H22Cl3N3O4S and a molecular weight of 554.88 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID134404543
Molecular FormulaC24H22Cl3N3O4S
Molecular Weight554.88 g/mol
Exact Mass553.04
IUPAC Name2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C24H22Cl3N3O4S/c1-34-22-5-3-2-4-21(22)29-10-12-30(13-11-29)24(31)16-6-8-17(9-7-16)28-35(32,33)23-15-19(26)18(25)14-20(23)27/h2-9,14-15,28H,10-13H2,1H3
InChIKeyULMKRXQMSXPVQU-UHFFFAOYSA-N
XLogP5.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.88
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 3449312
N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 71467536
N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 53257717
N-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 43009101
2-methoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 134025737
(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2207423
N-(2,3-dimethylphenyl)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
CID 2226912
N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 53258173
(3,4-dihydroxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 113199237
3-chloro-4-methoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 99967101
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2335095

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 134404543) is 2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)CC1.
What is the InChIKey of 2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is ULMKRXQMSXPVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N3O4S/c1-34-22-5-3-2-4-21(22)29-10-12-30(13-11-29)24(31)16-6-8-17(9-7-16)28-35(32,33)23-15-19(26)18(25)14-20(23)27/h2-9,14-15,28H,10-13H2,1H3.
What are the key properties of 2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 554.88 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 134404543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).