N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C22H21ClF2N4O3S — CID 86764985

IUPACN-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4ccc(F)cc4F)cc3Cl)CC2)c1
InChIInChI=1S/C22H21ClF2N4O3S/c1-32-18-4-2-3-17(13-18)28-7-9-29(10-8-28)22-19(23)12-16(14-26-22)27-33(30,31)21-6-5-15(24)11-20(21)25/h2-6,11-14,27H,7-10H2,1H3
InChIKeyKEJHIWOVLOVCEV-UHFFFAOYSA-N
MW494.95 g/mol
LogP4.15
Rot. Bonds6

About N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 86764985) has the molecular formula C22H21ClF2N4O3S and a molecular weight of 494.95 g/mol. Its IUPAC name is N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID86764985
Molecular FormulaC22H21ClF2N4O3S
Molecular Weight494.95 g/mol
Exact Mass494.10
IUPAC NameN-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4ccc(F)cc4F)cc3Cl)CC2)c1
InChIInChI=1S/C22H21ClF2N4O3S/c1-32-18-4-2-3-17(13-18)28-7-9-29(10-8-28)22-19(23)12-16(14-26-22)27-33(30,31)21-6-5-15(24)11-20(21)25/h2-6,11-14,27H,7-10H2,1H3
InChIKeyKEJHIWOVLOVCEV-UHFFFAOYSA-N
XLogP4.15
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 86764985) is N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4ccc(F)cc4F)cc3Cl)CC2)c1.
What is the InChIKey of N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is KEJHIWOVLOVCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3S/c1-32-18-4-2-3-17(13-18)28-7-9-29(10-8-28)22-19(23)12-16(14-26-22)27-33(30,31)21-6-5-15(24)11-20(21)25/h2-6,11-14,27H,7-10H2,1H3.
What are the key properties of N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 494.95 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[4-(3-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 86764985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).