3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine

C15H16ClNO2S — CID 170878584

IUPAC3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine
SMILESNCCCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H16ClNO2S/c16-13-5-9-15(10-6-13)20(18,19)14-7-3-12(4-8-14)2-1-11-17/h3-10H,1-2,11,17H2
InChIKeyMHFQRYDBKSOBEU-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.06
Rot. Bonds5

About 3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine

3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine (PubChem CID 170878584) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine
PubChem CID170878584
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine
SMILESNCCCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H16ClNO2S/c16-13-5-9-15(10-6-13)20(18,19)14-7-3-12(4-8-14)2-1-11-17/h3-10H,1-2,11,17H2
InChIKeyMHFQRYDBKSOBEU-UHFFFAOYSA-N
XLogP3.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopropyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 106060775
3-(4-chlorophenyl)propane-1-sulfonate
CID 23047341
3-[4-(3-aminopropyl)phenyl]propan-1-amine;dihydrochloride
CID 22743257
5-(4-chlorophenyl)sulfonylpentan-1-amine
CID 22617016
3-(4-chlorophenyl)propane-1-sulfonyl chloride
CID 23081194
4-(4-aminobutyl)benzenesulfonic acid;hydrochloride
CID 175392230
1-[[4-(4-chlorophenyl)sulfonylphenyl]methyl]-4-(4-fluorophenyl)sulfonylbenzene
CID 139652969
4-(9-aminononyl)benzenesulfonic acid
CID 57192247
sodium;4-(9-aminononyl)benzenesulfonic acid;hydride
CID 173354445
sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride
CID 173354191
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine (CID 170878584) is 3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine is NCCCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine?
The InChIKey is MHFQRYDBKSOBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c16-13-5-9-15(10-6-13)20(18,19)14-7-3-12(4-8-14)2-1-11-17/h3-10H,1-2,11,17H2.
What are the key properties of 3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine?
3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfonylphenyl]propan-1-amine is sourced from PubChem (CID 170878584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).