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

C17H21BrN2O2S2 — CID 57494445

IUPAC5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide
SMILESCCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)C1
InChIInChI=1S/C17H21BrN2O2S2/c1-2-10-20-11-9-14(12-20)13-3-5-15(6-4-13)19-24(21,22)17-8-7-16(18)23-17/h3-8,14,19H,2,9-12H2,1H3/t14-/m1/s1
InChIKeyCHKSEYFEBLGPDE-CQSZACIVSA-N
MW429.41 g/mol
LogP4.51
Rot. Bonds6

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

5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide (PubChem CID 57494445) has the molecular formula C17H21BrN2O2S2 and a molecular weight of 429.41 g/mol. Its IUPAC name is 5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide
PubChem CID57494445
Molecular FormulaC17H21BrN2O2S2
Molecular Weight429.41 g/mol
Exact Mass428.02
IUPAC Name5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide
SMILESCCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)C1
InChIInChI=1S/C17H21BrN2O2S2/c1-2-10-20-11-9-14(12-20)13-3-5-15(6-4-13)19-24(21,22)17-8-7-16(18)23-17/h3-8,14,19H,2,9-12H2,1H3/t14-/m1/s1
InChIKeyCHKSEYFEBLGPDE-CQSZACIVSA-N
XLogP4.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide (CID 57494445) is 5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide is CCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)C1.
What is the InChIKey of 5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide?
The InChIKey is CHKSEYFEBLGPDE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21BrN2O2S2/c1-2-10-20-11-9-14(12-20)13-3-5-15(6-4-13)19-24(21,22)17-8-7-16(18)23-17/h3-8,14,19H,2,9-12H2,1H3/t14-/m1/s1.
What are the key properties of 5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide?
5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide has a molecular weight of 429.41 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 57494445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).