N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide

C21H19Cl2F3N4O3S — CID 57479814

IUPACN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3cccn3-c3cc(C(F)(F)F)cc(Cl)n3)ccc2Cl)C1
InChIInChI=1S/C21H19Cl2F3N4O3S/c1-29-8-6-15(12-29)33-17-11-14(4-5-16(17)22)28-34(31,32)20-3-2-7-30(20)19-10-13(21(24,25)26)9-18(23)27-19/h2-5,7,9-11,15,28H,6,8,12H2,1H3
InChIKeyZYBRPZLQFGEPTF-UHFFFAOYSA-N
MW535.38 g/mol
LogP5.08
Rot. Bonds6

About N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide

N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide (PubChem CID 57479814) has the molecular formula C21H19Cl2F3N4O3S and a molecular weight of 535.38 g/mol. Its IUPAC name is N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide
PubChem CID57479814
Molecular FormulaC21H19Cl2F3N4O3S
Molecular Weight535.38 g/mol
Exact Mass534.05
IUPAC NameN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3cccn3-c3cc(C(F)(F)F)cc(Cl)n3)ccc2Cl)C1
InChIInChI=1S/C21H19Cl2F3N4O3S/c1-29-8-6-15(12-29)33-17-11-14(4-5-16(17)22)28-34(31,32)20-3-2-7-30(20)19-10-13(21(24,25)26)9-18(23)27-19/h2-5,7,9-11,15,28H,6,8,12H2,1H3
InChIKeyZYBRPZLQFGEPTF-UHFFFAOYSA-N
XLogP5.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.38
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide?
The IUPAC name of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide (CID 57479814) is N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide.
What is the SMILES notation for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide?
The canonical SMILES for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide is CN1CCC(Oc2cc(NS(=O)(=O)c3cccn3-c3cc(C(F)(F)F)cc(Cl)n3)ccc2Cl)C1.
What is the InChIKey of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide?
The InChIKey is ZYBRPZLQFGEPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O3S/c1-29-8-6-15(12-29)33-17-11-14(4-5-16(17)22)28-34(31,32)20-3-2-7-30(20)19-10-13(21(24,25)26)9-18(23)27-19/h2-5,7,9-11,15,28H,6,8,12H2,1H3.
What are the key properties of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide?
N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide has a molecular weight of 535.38 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-sulfonamide is sourced from PubChem (CID 57479814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).