N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine

C9H13BrClNO2S2 — CID 102834762

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H13BrClNO2S2/c1-16(13,14)4-2-3-12-6-7-5-8(10)9(11)15-7/h5,12H,2-4,6H2,1H3
InChIKeyZBUZAAHWXXHGTH-UHFFFAOYSA-N
MW346.70 g/mol
LogP2.69
Rot. Bonds6

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 102834762) has the molecular formula C9H13BrClNO2S2 and a molecular weight of 346.70 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID102834762
Molecular FormulaC9H13BrClNO2S2
Molecular Weight346.70 g/mol
Exact Mass344.93
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H13BrClNO2S2/c1-16(13,14)4-2-3-12-6-7-5-8(10)9(11)15-7/h5,12H,2-4,6H2,1H3
InChIKeyZBUZAAHWXXHGTH-UHFFFAOYSA-N
XLogP2.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 102836982
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
CID 102830641
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 102837533
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106007961
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 102835909
2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 107740696
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 102837874
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 102835984
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 102830924
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103242041
3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 61019602

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine (CID 102834762) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is ZBUZAAHWXXHGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClNO2S2/c1-16(13,14)4-2-3-12-6-7-5-8(10)9(11)15-7/h5,12H,2-4,6H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 346.70 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 102834762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).