N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide

C26H27ClFN3O7S2 — CID 43900921

IUPACN-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C26H27ClFN3O7S2/c1-37-24-11-9-21(17-25(24)38-2)40(35,36)31(19-8-10-23(28)22(27)16-19)18-26(32)29-12-14-30(15-13-29)39(33,34)20-6-4-3-5-7-20/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyHSIORKQZDOTMDR-UHFFFAOYSA-N
MW612.10 g/mol
LogP3.22
Rot. Bonds9

About N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide

N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide (PubChem CID 43900921) has the molecular formula C26H27ClFN3O7S2 and a molecular weight of 612.10 g/mol. Its IUPAC name is N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
PubChem CID43900921
Molecular FormulaC26H27ClFN3O7S2
Molecular Weight612.10 g/mol
Exact Mass611.10
IUPAC NameN-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C26H27ClFN3O7S2/c1-37-24-11-9-21(17-25(24)38-2)40(35,36)31(19-8-10-23(28)22(27)16-19)18-26(32)29-12-14-30(15-13-29)39(33,34)20-6-4-3-5-7-20/h3-11,16-17H,12-15,18H2,1-2H3
InChIKeyHSIORKQZDOTMDR-UHFFFAOYSA-N
XLogP3.22
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.10
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-fluorophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 43899667
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 43900103
N-(3-chloro-4-methoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1108098
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43901000
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 28589502
N-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 2991987
N-(3-chloro-4-methoxyphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1239009
2-(3-chloro-N-(3-chloro-4-methoxyphenyl)sulfonyl-4-fluoroanilino)acetic acid
CID 100513350
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 1001103
N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 3890580
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 92684925
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43899650

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide (CID 43900921) is N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide?
The InChIKey is HSIORKQZDOTMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O7S2/c1-37-24-11-9-21(17-25(24)38-2)40(35,36)31(19-8-10-23(28)22(27)16-19)18-26(32)29-12-14-30(15-13-29)39(33,34)20-6-4-3-5-7-20/h3-11,16-17H,12-15,18H2,1-2H3.
What are the key properties of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide?
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide has a molecular weight of 612.10 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 43900921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).