N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide

C23H22F4N4O4S2 — CID 70663176

IUPACN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(SCCNS(N)(=O)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F4N4O4S2/c1-31(20-13-29-6-5-18(20)19-4-3-16(24)12-21(19)35-2)22(32)14-9-15(23(25,26)27)11-17(10-14)36-8-7-30-37(28,33)34/h3-6,9-13,30H,7-8H2,1-2H3,(H2,28,33,34)
InChIKeyWULKCRMIHRCBGW-UHFFFAOYSA-N
MW558.58 g/mol
LogP4.08
Rot. Bonds9

About N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide

N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide (PubChem CID 70663176) has the molecular formula C23H22F4N4O4S2 and a molecular weight of 558.58 g/mol. Its IUPAC name is N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide
PubChem CID70663176
Molecular FormulaC23H22F4N4O4S2
Molecular Weight558.58 g/mol
Exact Mass558.10
IUPAC NameN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(SCCNS(N)(=O)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F4N4O4S2/c1-31(20-13-29-6-5-18(20)19-4-3-16(24)12-21(19)35-2)22(32)14-9-15(23(25,26)27)11-17(10-14)36-8-7-30-37(28,33)34/h3-6,9-13,30H,7-8H2,1-2H3,(H2,28,33,34)
InChIKeyWULKCRMIHRCBGW-UHFFFAOYSA-N
XLogP4.08
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide (CID 70663176) is N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide is COc1cc(F)ccc1-c1ccncc1N(C)C(=O)c1cc(SCCNS(N)(=O)=O)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide?
The InChIKey is WULKCRMIHRCBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O4S2/c1-31(20-13-29-6-5-18(20)19-4-3-16(24)12-21(19)35-2)22(32)14-9-15(23(25,26)27)11-17(10-14)36-8-7-30-37(28,33)34/h3-6,9-13,30H,7-8H2,1-2H3,(H2,28,33,34).
What are the key properties of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide?
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide has a molecular weight of 558.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-3-[2-(sulfamoylamino)ethylsulfanyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70663176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).