N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide

C18H21F3N2O2S2 — CID 91080517

IUPACN-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide
SMILESCCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)s3)cc2)C1
InChIInChI=1S/C18H21F3N2O2S2/c1-2-10-23-11-9-14(12-23)13-3-5-15(6-4-13)22-27(24,25)17-8-7-16(26-17)18(19,20)21/h3-8,14,22H,2,9-12H2,1H3/t14-/m1/s1
InChIKeyKCHPVRALJLHPOW-CQSZACIVSA-N
MW418.51 g/mol
LogP4.77
Rot. Bonds6

About N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide

N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide (PubChem CID 91080517) has the molecular formula C18H21F3N2O2S2 and a molecular weight of 418.51 g/mol. Its IUPAC name is N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide
PubChem CID91080517
Molecular FormulaC18H21F3N2O2S2
Molecular Weight418.51 g/mol
Exact Mass418.10
IUPAC NameN-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide
SMILESCCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)s3)cc2)C1
InChIInChI=1S/C18H21F3N2O2S2/c1-2-10-23-11-9-14(12-23)13-3-5-15(6-4-13)22-27(24,25)17-8-7-16(26-17)18(19,20)21/h3-8,14,22H,2,9-12H2,1H3/t14-/m1/s1
InChIKeyKCHPVRALJLHPOW-CQSZACIVSA-N
XLogP4.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide?
The IUPAC name of N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide (CID 91080517) is N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide is CCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)s3)cc2)C1.
What is the InChIKey of N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide?
The InChIKey is KCHPVRALJLHPOW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21F3N2O2S2/c1-2-10-23-11-9-14(12-23)13-3-5-15(6-4-13)22-27(24,25)17-8-7-16(26-17)18(19,20)21/h3-8,14,22H,2,9-12H2,1H3/t14-/m1/s1.
What are the key properties of N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide?
N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide has a molecular weight of 418.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]-5-(trifluoromethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 91080517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).