2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline

C16H18ClNO2S — CID 43780658

IUPAC2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline
SMILESCc1cccc(C(C)Nc2cc(S(C)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C16H18ClNO2S/c1-11-5-4-6-13(9-11)12(2)18-16-10-14(21(3,19)20)7-8-15(16)17/h4-10,12,18H,1-3H3
InChIKeyPQLYTQDHGGGQEC-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.23
Rot. Bonds4

About 2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline

2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline (PubChem CID 43780658) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline
PubChem CID43780658
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline
SMILESCc1cccc(C(C)Nc2cc(S(C)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C16H18ClNO2S/c1-11-5-4-6-13(9-11)12(2)18-16-10-14(21(3,19)20)7-8-15(16)17/h4-10,12,18H,1-3H3
InChIKeyPQLYTQDHGGGQEC-UHFFFAOYSA-N
XLogP4.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline
CID 43761436
3-[1-(2-chloro-5-methylanilino)ethyl]benzenesulfonamide
CID 103936671
N-(2-chloro-5-methylsulfonylphenyl)-3-methylbenzamide
CID 8913728
2-methyl-5-methylsulfonyl-N-(1-phenylethyl)aniline
CID 43685169
2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
2-chloro-N-(1,1-difluoropropan-2-yl)-5-methylsulfonylaniline
CID 102868375
2,4-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758710
2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43784482
N-[(1S)-1-(3-methylphenyl)ethyl]methanesulfonamide
CID 81360320
N-methyl-4-[1-(3-methylphenyl)ethylamino]benzenesulfonamide
CID 43790317
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline
CID 107631068
4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 107788093

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline?
The IUPAC name of 2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline (CID 43780658) is 2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline.
What is the SMILES notation for 2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline?
The canonical SMILES for 2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline is Cc1cccc(C(C)Nc2cc(S(C)(=O)=O)ccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline?
The InChIKey is PQLYTQDHGGGQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-11-5-4-6-13(9-11)12(2)18-16-10-14(21(3,19)20)7-8-15(16)17/h4-10,12,18H,1-3H3.
What are the key properties of 2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline?
2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline has a molecular weight of 323.85 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline is sourced from PubChem (CID 43780658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).