3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine

C13H21NO2S — CID 64675077

IUPAC3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine
SMILESCc1cccc(S(=O)(=O)CCCNC(C)C)c1
InChIInChI=1S/C13H21NO2S/c1-11(2)14-8-5-9-17(15,16)13-7-4-6-12(3)10-13/h4,6-7,10-11,14H,5,8-9H2,1-3H3
InChIKeyKGIRNPUSODOYQK-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.16
Rot. Bonds6

About 3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine

3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine (PubChem CID 64675077) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine
PubChem CID64675077
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine
SMILESCc1cccc(S(=O)(=O)CCCNC(C)C)c1
InChIInChI=1S/C13H21NO2S/c1-11(2)14-8-5-9-17(15,16)13-7-4-6-12(3)10-13/h4,6-7,10-11,14H,5,8-9H2,1-3H3
InChIKeyKGIRNPUSODOYQK-UHFFFAOYSA-N
XLogP2.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)sulfonylmethyl]propan-2-amine
CID 117036397
1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204
(2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide
CID 166832178
1-(2-ethoxyethylsulfonyl)-3-methylbenzene
CID 91509365
2,2-dimethyl-6-(3-methylphenyl)sulfonylhexan-1-amine
CID 106714769
1-(2-azidoethylsulfonyl)-3-methylbenzene
CID 55138777
1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
CID 84599875
N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 62315169
1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene
CID 66222400
5-[4-(4-bromophenyl)phenyl]sulfonyl-N-propan-2-ylpentan-1-amine
CID 123567383
N-methyl-N-phenyl-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54973831
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine (CID 64675077) is 3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine is Cc1cccc(S(=O)(=O)CCCNC(C)C)c1.
What is the InChIKey of 3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
The InChIKey is KGIRNPUSODOYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-11(2)14-8-5-9-17(15,16)13-7-4-6-12(3)10-13/h4,6-7,10-11,14H,5,8-9H2,1-3H3.
What are the key properties of 3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 64675077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).