1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol

C13H19ClN2O3S — CID 168637976

IUPAC1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol
SMILESCS(=O)(=O)N1CCCc2ccc(NCC(O)CCl)cc21
InChIInChI=1S/C13H19ClN2O3S/c1-20(18,19)16-6-2-3-10-4-5-11(7-13(10)16)15-9-12(17)8-14/h4-5,7,12,15,17H,2-3,6,8-9H2,1H3
InChIKeyWXLXNMGMDHBRPQ-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.41
Rot. Bonds5

About 1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol

1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol (PubChem CID 168637976) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol
PubChem CID168637976
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol
SMILESCS(=O)(=O)N1CCCc2ccc(NCC(O)CCl)cc21
InChIInChI=1S/C13H19ClN2O3S/c1-20(18,19)16-6-2-3-10-4-5-11(7-13(10)16)15-9-12(17)8-14/h4-5,7,12,15,17H,2-3,6,8-9H2,1H3
InChIKeyWXLXNMGMDHBRPQ-UHFFFAOYSA-N
XLogP1.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol (CID 168637976) is 1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol is CS(=O)(=O)N1CCCc2ccc(NCC(O)CCl)cc21.
What is the InChIKey of 1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol?
The InChIKey is WXLXNMGMDHBRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-20(18,19)16-6-2-3-10-4-5-11(7-13(10)16)15-9-12(17)8-14/h4-5,7,12,15,17H,2-3,6,8-9H2,1H3.
What are the key properties of 1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol?
1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol has a molecular weight of 318.83 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)amino]propan-2-ol is sourced from PubChem (CID 168637976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).