2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide

C28H29Cl3N4O4S — CID 166347667

IUPAC2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide
SMILESCC1CN(c2cc(Cl)ccc2Cl)CCN1C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1
InChIInChI=1S/C28H29Cl3N4O4S/c1-19-18-34(26-17-21(29)7-9-22(26)30)10-11-35(19)28(36)20-6-8-23(31)27(16-20)40(37,38)32-24-4-2-3-5-25(24)33-12-14-39-15-13-33/h2-9,16-17,19,32H,10-15,18H2,1H3
InChIKeyOUSVBRPAHLIJFQ-UHFFFAOYSA-N
MW623.99 g/mol
LogP5.64
Rot. Bonds6

About 2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide

2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide (PubChem CID 166347667) has the molecular formula C28H29Cl3N4O4S and a molecular weight of 623.99 g/mol. Its IUPAC name is 2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide
PubChem CID166347667
Molecular FormulaC28H29Cl3N4O4S
Molecular Weight623.99 g/mol
Exact Mass622.10
IUPAC Name2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide
SMILESCC1CN(c2cc(Cl)ccc2Cl)CCN1C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1
InChIInChI=1S/C28H29Cl3N4O4S/c1-19-18-34(26-17-21(29)7-9-22(26)30)10-11-35(19)28(36)20-6-8-23(31)27(16-20)40(37,38)32-24-4-2-3-5-25(24)33-12-14-39-15-13-33/h2-9,16-17,19,32H,10-15,18H2,1H3
InChIKeyOUSVBRPAHLIJFQ-UHFFFAOYSA-N
XLogP5.64
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.99
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide (CID 166347667) is 2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide is CC1CN(c2cc(Cl)ccc2Cl)CCN1C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1.
What is the InChIKey of 2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide?
The InChIKey is OUSVBRPAHLIJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N4O4S/c1-19-18-34(26-17-21(29)7-9-22(26)30)10-11-35(19)28(36)20-6-8-23(31)27(16-20)40(37,38)32-24-4-2-3-5-25(24)33-12-14-39-15-13-33/h2-9,16-17,19,32H,10-15,18H2,1H3.
What are the key properties of 2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide?
2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide has a molecular weight of 623.99 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(2,5-dichlorophenyl)-2-methylpiperazine-1-carbonyl]-N-(2-morpholin-4-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 166347667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).