5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide

C18H16ClF3N4O4S — CID 85089578

IUPAC5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3c(Cl)ccc4nonc34)ccc2C(F)(F)F)C1
InChIInChI=1S/C18H16ClF3N4O4S/c1-26-7-6-11(9-26)29-15-8-10(2-3-12(15)18(20,21)22)25-31(27,28)17-13(19)4-5-14-16(17)24-30-23-14/h2-5,8,11,25H,6-7,9H2,1H3
InChIKeyKXGCBTMGBKEBQA-UHFFFAOYSA-N
MW476.86 g/mol
LogP3.78
Rot. Bonds5

About 5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide

5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 85089578) has the molecular formula C18H16ClF3N4O4S and a molecular weight of 476.86 g/mol. Its IUPAC name is 5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID85089578
Molecular FormulaC18H16ClF3N4O4S
Molecular Weight476.86 g/mol
Exact Mass476.05
IUPAC Name5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3c(Cl)ccc4nonc34)ccc2C(F)(F)F)C1
InChIInChI=1S/C18H16ClF3N4O4S/c1-26-7-6-11(9-26)29-15-8-10(2-3-12(15)18(20,21)22)25-31(27,28)17-13(19)4-5-14-16(17)24-30-23-14/h2-5,8,11,25H,6-7,9H2,1H3
InChIKeyKXGCBTMGBKEBQA-UHFFFAOYSA-N
XLogP3.78
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.86
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'diazox_B(3)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10008900
1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide
CID 67557643
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide
CID 10141465
2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 67556030
4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 142896224
N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 10116281
4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 21023910
4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10007980
4-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide
CID 85149424
N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 10224097
2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10348629
N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
CID 85117320

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of 5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 85089578) is 5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide is CN1CCC(Oc2cc(NS(=O)(=O)c3c(Cl)ccc4nonc34)ccc2C(F)(F)F)C1.
What is the InChIKey of 5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is KXGCBTMGBKEBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O4S/c1-26-7-6-11(9-26)29-15-8-10(2-3-12(15)18(20,21)22)25-31(27,28)17-13(19)4-5-14-16(17)24-30-23-14/h2-5,8,11,25H,6-7,9H2,1H3.
What are the key properties of 5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 476.86 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 85089578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).