N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine

C15H18ClNO2S2 — CID 80529064

IUPACN-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(S(C)(=O)=O)cc1)c1sccc1Cl
InChIInChI=1S/C15H18ClNO2S2/c1-3-9-17-14(15-13(16)8-10-20-15)11-4-6-12(7-5-11)21(2,18)19/h4-8,10,14,17H,3,9H2,1-2H3
InChIKeyLECCXYHNERHJEE-UHFFFAOYSA-N
MW343.90 g/mol
LogP3.89
Rot. Bonds6

About N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine

N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine (PubChem CID 80529064) has the molecular formula C15H18ClNO2S2 and a molecular weight of 343.90 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine
PubChem CID80529064
Molecular FormulaC15H18ClNO2S2
Molecular Weight343.90 g/mol
Exact Mass343.05
IUPAC NameN-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(S(C)(=O)=O)cc1)c1sccc1Cl
InChIInChI=1S/C15H18ClNO2S2/c1-3-9-17-14(15-13(16)8-10-20-15)11-4-6-12(7-5-11)21(2,18)19/h4-8,10,14,17H,3,9H2,1-2H3
InChIKeyLECCXYHNERHJEE-UHFFFAOYSA-N
XLogP3.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 80644875
N-[(3-chlorothiophen-2-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 80529345
N-[(3-chlorothiophen-2-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine
CID 107360108
N-[(3-chlorothiophen-2-yl)-thieno[3,2-b]pyridin-6-ylmethyl]propan-1-amine
CID 107360052
N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657711
N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 80529576
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 80529364
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530
N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine
CID 43489004
N-methyl-1-(4-methylsulfonylphenyl)-1-(3-methylthiophen-2-yl)methanamine
CID 55007057
N-[(3-ethylthiophen-2-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 79985142

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine (CID 80529064) is N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(S(C)(=O)=O)cc1)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine?
The InChIKey is LECCXYHNERHJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S2/c1-3-9-17-14(15-13(16)8-10-20-15)11-4-6-12(7-5-11)21(2,18)19/h4-8,10,14,17H,3,9H2,1-2H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine?
N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine has a molecular weight of 343.90 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(4-methylsulfonylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 80529064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).