3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline

C12H14ClN3OS — CID 81182458

IUPAC3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCn2ccnc2)c(Cl)c1
InChIInChI=1S/C12H14ClN3OS/c13-11-8-10(14)2-3-12(11)18(17)7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7,14H2
InChIKeyJKPBQFMXSAEGKG-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.32
Rot. Bonds5

About 3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline

3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline (PubChem CID 81182458) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline
PubChem CID81182458
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCn2ccnc2)c(Cl)c1
InChIInChI=1S/C12H14ClN3OS/c13-11-8-10(14)2-3-12(11)18(17)7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7,14H2
InChIKeyJKPBQFMXSAEGKG-UHFFFAOYSA-N
XLogP2.32
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine
CID 61324074
4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
CID 81182706
3-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036
1-[4-(benzenesulfinyl)butyl]imidazole
CID 58580469
5-amino-2,3-dichloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 107183495
3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
CID 81181542
4-amino-2-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479552
3-imidazol-1-ylpropyl 5-amino-2-methylbenzoate
CID 61493246
5-amino-2-hydroxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 89368560
3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 82834117
5-amino-2-chloro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479509
1-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79724117

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline?
The IUPAC name of 3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline (CID 81182458) is 3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline?
The canonical SMILES for 3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline is Nc1ccc(S(=O)CCCn2ccnc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline?
The InChIKey is JKPBQFMXSAEGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c13-11-8-10(14)2-3-12(11)18(17)7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7,14H2.
What are the key properties of 3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline?
3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline has a molecular weight of 283.78 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline is sourced from PubChem (CID 81182458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).