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

C20H22F3N3O7S2 — CID 142896154

IUPACN-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc([N+](=O)[O-])c(OC4CCOC4)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C20H22F3N3O7S2/c1-25-6-4-13(10-25)32-17-8-12(2-3-15(17)20(21,22)23)24-35(29,30)18-9-16(26(27)28)19(34-18)33-14-5-7-31-11-14/h2-3,8-9,13-14,24H,4-7,10-11H2,1H3/t13-,14?/m1/s1
InChIKeyLYBDOXRBCCHWQO-KWCCSABGSA-N
MW537.54 g/mol
LogP3.73
Rot. Bonds8

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

N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide (PubChem CID 142896154) has the molecular formula C20H22F3N3O7S2 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide
PubChem CID142896154
Molecular FormulaC20H22F3N3O7S2
Molecular Weight537.54 g/mol
Exact Mass537.09
IUPAC NameN-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc([N+](=O)[O-])c(OC4CCOC4)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C20H22F3N3O7S2/c1-25-6-4-13(10-25)32-17-8-12(2-3-15(17)20(21,22)23)24-35(29,30)18-9-16(26(27)28)19(34-18)33-14-5-7-31-11-14/h2-3,8-9,13-14,24H,4-7,10-11H2,1H3/t13-,14?/m1/s1
InChIKeyLYBDOXRBCCHWQO-KWCCSABGSA-N
XLogP3.73
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(oxolan-3-yloxy)thiophene-2-sulfonamide?
The IUPAC name of N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide (CID 142896154) is N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc([N+](=O)[O-])c(OC4CCOC4)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-(oxolan-3-yloxy)thiophene-2-sulfonamide?
The InChIKey is LYBDOXRBCCHWQO-KWCCSABGSA-N. The full InChI is InChI=1S/C20H22F3N3O7S2/c1-25-6-4-13(10-25)32-17-8-12(2-3-15(17)20(21,22)23)24-35(29,30)18-9-16(26(27)28)19(34-18)33-14-5-7-31-11-14/h2-3,8-9,13-14,24H,4-7,10-11H2,1H3/t13-,14?/m1/s1.
What are the key properties of N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide?
N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide has a molecular weight of 537.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(oxolan-3-yloxy)thiophene-2-sulfonamide is sourced from PubChem (CID 142896154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).