N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide

C12H19BrN2O3S2 — CID 123165386

IUPACN-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide
SMILESNC(CNS(=O)(=O)c1ccc(Br)s1)CC1CCOCC1
InChIInChI=1S/C12H19BrN2O3S2/c13-11-1-2-12(19-11)20(16,17)15-8-10(14)7-9-3-5-18-6-4-9/h1-2,9-10,15H,3-8,14H2
InChIKeyJDVNOBUOTGBVEY-UHFFFAOYSA-N
MW383.33 g/mol
LogP1.93
Rot. Bonds6

About N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide

N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide (PubChem CID 123165386) has the molecular formula C12H19BrN2O3S2 and a molecular weight of 383.33 g/mol. Its IUPAC name is N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide
PubChem CID123165386
Molecular FormulaC12H19BrN2O3S2
Molecular Weight383.33 g/mol
Exact Mass382.00
IUPAC NameN-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide
SMILESNC(CNS(=O)(=O)c1ccc(Br)s1)CC1CCOCC1
InChIInChI=1S/C12H19BrN2O3S2/c13-11-1-2-12(19-11)20(16,17)15-8-10(14)7-9-3-5-18-6-4-9/h1-2,9-10,15H,3-8,14H2
InChIKeyJDVNOBUOTGBVEY-UHFFFAOYSA-N
XLogP1.93
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl)thiophene-2-sulfonamide
CID 22500818
5-bromo-N-(3-ethyl-1-hydroxy-5-methylhexan-2-yl)thiophene-2-sulfonamide
CID 22500835
5-bromo-N-(3-ethyl-1-hydroxyhexan-2-yl)thiophene-2-sulfonamide
CID 22500845
5-bromo-N-(1-cyclohexyl-3-hydroxypropan-2-yl)thiophene-2-sulfonamide
CID 22500921
5-bromo-N-(1-hydroxy-3,5-dimethylhexan-2-yl)thiophene-2-sulfonamide
CID 22500922
5-bromo-N-(oxan-3-ylmethyl)thiophene-2-sulfonamide
CID 47320387
5-Bromo-N-(tetrahydro-2H-pyran-4-yl)-2-thiophenesulfonamide
CID 55137352
(3S)-1-((5-bromo-2-thiophenyl)sulfonyl)-3-(tetrahydro-2H-pyran-4-ylmethyl)piperazine
CID 66582612
5-bromo-N-[(1S)-1-cyclohexyl-2-hydroxyethyl]thiophene-2-sulfonamide
CID 66929855
5-bromo-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]thiophene-2-sulfonamide
CID 66929890
5-bromo-N-[(2S,3S)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]thiophene-2-sulfonamide
CID 66929916
5-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]thiophene-2-sulfonamide
CID 66929917

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide?
The IUPAC name of N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide (CID 123165386) is N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide?
The canonical SMILES for N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide is NC(CNS(=O)(=O)c1ccc(Br)s1)CC1CCOCC1.
What is the InChIKey of N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide?
The InChIKey is JDVNOBUOTGBVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S2/c13-11-1-2-12(19-11)20(16,17)15-8-10(14)7-9-3-5-18-6-4-9/h1-2,9-10,15H,3-8,14H2.
What are the key properties of N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide?
N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide has a molecular weight of 383.33 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-(oxan-4-yl)propyl]-5-bromothiophene-2-sulfonamide is sourced from PubChem (CID 123165386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).