3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline

C16H18ClNO2S — CID 63747178

IUPAC3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline
SMILESCC(C)c1ccc(S(=O)(=O)Cc2c(N)cccc2Cl)cc1
InChIInChI=1S/C16H18ClNO2S/c1-11(2)12-6-8-13(9-7-12)21(19,20)10-14-15(17)4-3-5-16(14)18/h3-9,11H,10,18H2,1-2H3
InChIKeyKVKVLDUVUSBEKS-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.02
Rot. Bonds4

About 3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline

3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline (PubChem CID 63747178) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline
PubChem CID63747178
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline
SMILESCC(C)c1ccc(S(=O)(=O)Cc2c(N)cccc2Cl)cc1
InChIInChI=1S/C16H18ClNO2S/c1-11(2)12-6-8-13(9-7-12)21(19,20)10-14-15(17)4-3-5-16(14)18/h3-9,11H,10,18H2,1-2H3
InChIKeyKVKVLDUVUSBEKS-UHFFFAOYSA-N
XLogP4.02
TPSA60.16 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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline
CID 55241680
3-chloro-2-(2-methylpropylsulfonylmethyl)aniline
CID 63745299
3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 55242259
3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline
CID 43444090
3-chloro-4-[(4-propan-2-ylphenyl)sulfonylmethyl]pyridine
CID 122157862
3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748650
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
CID 63747540
3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 55101800
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
CID 81180514
3-chloro-2-(fluoromethyl)aniline
CID 70612781
1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
CID 64717747

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline?
The IUPAC name of 3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline (CID 63747178) is 3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline?
The canonical SMILES for 3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline is CC(C)c1ccc(S(=O)(=O)Cc2c(N)cccc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline?
The InChIKey is KVKVLDUVUSBEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-11(2)12-6-8-13(9-7-12)21(19,20)10-14-15(17)4-3-5-16(14)18/h3-9,11H,10,18H2,1-2H3.
What are the key properties of 3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline?
3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline has a molecular weight of 323.85 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 63747178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).