N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide

C22H20F3N3O6S2 — CID 10098876

IUPACN-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc([N+](=O)[O-])c(Oc4ccccc4)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C22H20F3N3O6S2/c1-27-10-9-16(13-27)33-19-11-14(7-8-17(19)22(23,24)25)26-36(31,32)20-12-18(28(29)30)21(35-20)34-15-5-3-2-4-6-15/h2-8,11-12,16,26H,9-10,13H2,1H3/t16-/m1/s1
InChIKeyPYNMLTDSVMHFNR-MRXNPFEDSA-N
MW543.55 g/mol
LogP5.35
Rot. Bonds8

About N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide

N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide (PubChem CID 10098876) has the molecular formula C22H20F3N3O6S2 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide
PubChem CID10098876
Molecular FormulaC22H20F3N3O6S2
Molecular Weight543.55 g/mol
Exact Mass543.07
IUPAC NameN-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc([N+](=O)[O-])c(Oc4ccccc4)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C22H20F3N3O6S2/c1-27-10-9-16(13-27)33-19-11-14(7-8-17(19)22(23,24)25)26-36(31,32)20-12-18(28(29)30)21(35-20)34-15-5-3-2-4-6-15/h2-8,11-12,16,26H,9-10,13H2,1H3/t16-/m1/s1
InChIKeyPYNMLTDSVMHFNR-MRXNPFEDSA-N
XLogP5.35
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide?
The IUPAC name of N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide (CID 10098876) is N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide?
The canonical SMILES for N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc([N+](=O)[O-])c(Oc4ccccc4)s3)ccc2C(F)(F)F)C1.
What is the InChIKey of N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide?
The InChIKey is PYNMLTDSVMHFNR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20F3N3O6S2/c1-27-10-9-16(13-27)33-19-11-14(7-8-17(19)22(23,24)25)26-36(31,32)20-12-18(28(29)30)21(35-20)34-15-5-3-2-4-6-15/h2-8,11-12,16,26H,9-10,13H2,1H3/t16-/m1/s1.
What are the key properties of N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide?
N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide has a molecular weight of 543.55 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide is sourced from PubChem (CID 10098876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).