3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide

C11H17ClN2O2S — CID 114075417

IUPAC3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide
SMILESCc1cc(Cl)ccc1CNCCCS(N)(=O)=O
InChIInChI=1S/C11H17ClN2O2S/c1-9-7-11(12)4-3-10(9)8-14-5-2-6-17(13,15)16/h3-4,7,14H,2,5-6,8H2,1H3,(H2,13,15,16)
InChIKeyMYHVWHPHWDAAGV-UHFFFAOYSA-N
MW276.79 g/mol
LogP1.42
Rot. Bonds6

About 3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide

3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide (PubChem CID 114075417) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide
PubChem CID114075417
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Name3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide
SMILESCc1cc(Cl)ccc1CNCCCS(N)(=O)=O
InChIInChI=1S/C11H17ClN2O2S/c1-9-7-11(12)4-3-10(9)8-14-5-2-6-17(13,15)16/h3-4,7,14H,2,5-6,8H2,1H3,(H2,13,15,16)
InChIKeyMYHVWHPHWDAAGV-UHFFFAOYSA-N
XLogP1.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol
CID 104853816
N-[(2-bromophenyl)methyl]-1-(4-chloro-2-methylphenyl)methanamine
CID 114075412
N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427292
1-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104853852
N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 104854071
N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide
CID 103707668
N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine
CID 104854390
3-[(4-chloro-2-methylphenyl)methylamino]-2-hydroxypropanamide
CID 106172166
(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575
N-[(4-chloro-2-methylphenyl)methyl]-1-cyclopropylmethanamine
CID 104853922
1-[(4-chloro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 104854183
N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 104853896

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide?
The IUPAC name of 3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide (CID 114075417) is 3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide?
The canonical SMILES for 3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide is Cc1cc(Cl)ccc1CNCCCS(N)(=O)=O.
What is the InChIKey of 3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide?
The InChIKey is MYHVWHPHWDAAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S/c1-9-7-11(12)4-3-10(9)8-14-5-2-6-17(13,15)16/h3-4,7,14H,2,5-6,8H2,1H3,(H2,13,15,16).
What are the key properties of 3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide?
3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide has a molecular weight of 276.79 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide is sourced from PubChem (CID 114075417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).