N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide

C18H20ClFN2O4S — CID 22185869

IUPACN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1F
InChIInChI=1S/C18H20ClFN2O4S/c1-22-8-7-13(11-22)26-18-9-12(3-5-15(18)19)21-27(23,24)14-4-6-17(25-2)16(20)10-14/h3-6,9-10,13,21H,7-8,11H2,1-2H3
InChIKeyISFDUMAKJWLWPR-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.37
Rot. Bonds6

About N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 22185869) has the molecular formula C18H20ClFN2O4S and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID22185869
Molecular FormulaC18H20ClFN2O4S
Molecular Weight414.89 g/mol
Exact Mass414.08
IUPAC NameN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1F
InChIInChI=1S/C18H20ClFN2O4S/c1-22-8-7-13(11-22)26-18-9-12(3-5-15(18)19)21-27(23,24)14-4-6-17(25-2)16(20)10-14/h3-6,9-10,13,21H,7-8,11H2,1-2H3
InChIKeyISFDUMAKJWLWPR-UHFFFAOYSA-N
XLogP3.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide
CID 10141465
N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 10224097
4-butyl-N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]benzenesulfonamide
CID 22185897
N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide
CID 67555755
3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10076418
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,4-dimethoxypyrimidine-5-sulfonamide
CID 10113428
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-naphthalen-2-ylbenzenesulfonamide
CID 10482753
N-(4-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 19109264
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-2-(3-formylphenyl)-4,5-dimethoxybenzenesulfonamide
CID 10029962
4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10007980
N-(4-amino-3-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 43604461
4-chloro-N-(3-cyclopentyloxy-4-methoxyphenyl)benzenesulfonamide
CID 3749500

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 22185869) is N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1F.
What is the InChIKey of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is ISFDUMAKJWLWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O4S/c1-22-8-7-13(11-22)26-18-9-12(3-5-15(18)19)21-27(23,24)14-4-6-17(25-2)16(20)10-14/h3-6,9-10,13,21H,7-8,11H2,1-2H3.
What are the key properties of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 414.89 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 22185869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).