N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine

C13H18ClNO3S — CID 83170748

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C13H18ClNO3S/c1-3-18-9-5-8-15-10-11-12(14)6-4-7-13(11)19(2,16)17/h3-4,6-7,15H,1,5,8-10H2,2H3
InChIKeyCGMJPZXFQDPGCR-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.38
Rot. Bonds8

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine (PubChem CID 83170748) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine
PubChem CID83170748
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C13H18ClNO3S/c1-3-18-9-5-8-15-10-11-12(14)6-4-7-13(11)19(2,16)17/h3-4,6-7,15H,1,5,8-10H2,2H3
InChIKeyCGMJPZXFQDPGCR-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 83169413
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-methylethanesulfonamide
CID 102674823
N-[2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl]methanesulfonamide
CID 83170984
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl carbamate
CID 83209467
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethanesulfonamide
CID 83170434
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide
CID 104589776
2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine
CID 104589766
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 83168945
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide
CID 83167961
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dicyclopropylethanamine
CID 83169561
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-pyridin-2-ylethanamine
CID 83168922
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-chlorophenyl)methanamine
CID 83169424

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine (CID 83170748) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine is C=COCCCNCc1c(Cl)cccc1S(C)(=O)=O.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine?
The InChIKey is CGMJPZXFQDPGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-3-18-9-5-8-15-10-11-12(14)6-4-7-13(11)19(2,16)17/h3-4,6-7,15H,1,5,8-10H2,2H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine has a molecular weight of 303.81 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine is sourced from PubChem (CID 83170748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).