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

C36H38ClN5O6S — CID 3449312

IUPAC2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C(=O)N3CCN(c4ccccc4OC)CC3)c2)CC1
InChIInChI=1S/C36H38ClN5O6S/c1-47-32-13-7-5-11-30(32)39-17-21-41(22-18-39)35(43)26-15-16-28(37)34(25-26)49(45,46)38-29-10-4-3-9-27(29)36(44)42-23-19-40(20-24-42)31-12-6-8-14-33(31)48-2/h3-16,25,38H,17-24H2,1-2H3
InChIKeyXVAWBAUWXHRQHO-UHFFFAOYSA-N
MW704.25 g/mol
LogP5.08
Rot. Bonds9

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

2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 3449312) has the molecular formula C36H38ClN5O6S and a molecular weight of 704.25 g/mol. Its IUPAC name is 2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID3449312
Molecular FormulaC36H38ClN5O6S
Molecular Weight704.25 g/mol
Exact Mass703.22
IUPAC Name2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C(=O)N3CCN(c4ccccc4OC)CC3)c2)CC1
InChIInChI=1S/C36H38ClN5O6S/c1-47-32-13-7-5-11-30(32)39-17-21-41(22-18-39)35(43)26-15-16-28(37)34(25-26)49(45,46)38-29-10-4-3-9-27(29)36(44)42-23-19-40(20-24-42)31-12-6-8-14-33(31)48-2/h3-16,25,38H,17-24H2,1-2H3
InChIKeyXVAWBAUWXHRQHO-UHFFFAOYSA-N
XLogP5.08
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.25
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 4173516
2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 134404543
N-(2,3-dimethylphenyl)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
CID 2226912
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2207423
2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 2355911
2-chloro-N-(2-methoxyphenyl)-5-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 55347642
N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 1108322
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
2-chloro-N-(2,3-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 5178494
(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 31301024
[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-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 3449312) is 2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C(=O)N3CCN(c4ccccc4OC)CC3)c2)CC1.
What is the InChIKey of 2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is XVAWBAUWXHRQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O6S/c1-47-32-13-7-5-11-30(32)39-17-21-41(22-18-39)35(43)26-15-16-28(37)34(25-26)49(45,46)38-29-10-4-3-9-27(29)36(44)42-23-19-40(20-24-42)31-12-6-8-14-33(31)48-2/h3-16,25,38H,17-24H2,1-2H3.
What are the key properties of 2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 704.25 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 3449312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).