2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid

C15H22ClNO2S — CID 172574188

IUPAC2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid
SMILESCC(C)c1cc(S(=O)O)c(Cl)cc1NC1CCCCC1
InChIInChI=1S/C15H22ClNO2S/c1-10(2)12-8-15(20(18)19)13(16)9-14(12)17-11-6-4-3-5-7-11/h8-11,17H,3-7H2,1-2H3,(H,18,19)
InChIKeyMFFVKTXSSGBDKW-UHFFFAOYSA-N
MW315.87 g/mol
LogP4.79
Rot. Bonds4

About 2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid

2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid (PubChem CID 172574188) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid.

Molecular Properties

Compound Name2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid
PubChem CID172574188
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid
SMILESCC(C)c1cc(S(=O)O)c(Cl)cc1NC1CCCCC1
InChIInChI=1S/C15H22ClNO2S/c1-10(2)12-8-15(20(18)19)13(16)9-14(12)17-11-6-4-3-5-7-11/h8-11,17H,3-7H2,1-2H3,(H,18,19)
InChIKeyMFFVKTXSSGBDKW-UHFFFAOYSA-N
XLogP4.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2,5-di(propan-2-yl)aniline
CID 170213032
2,4,5-trichloro-N-cyclohexylaniline
CID 28553160
1-[6-chloro-4-(cyclopentylamino)-3-pyridinyl]ethanol
CID 139580446
2,5-dichloro-N-cyclopentyl-4-methylaniline
CID 104726288
5-chloro-1-N-cyclohexyl-2,3-dimethylbenzene-1,4-diamine
CID 91672006
N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-propan-2-ylbenzamide
CID 50881614
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
2-chloro-N-cyclohexyl-5-methylsulfonylaniline
CID 43682135
2-(5-amino-2-chlorophenyl)sulfinyl-N-cyclohexylpropanamide
CID 81201850
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311
N-(3-chloro-4-methylphenyl)cyclododecanamine
CID 63418759
N-[6-chloro-4-(cyclohexylamino)-3-pyridinyl]hydroxylamine
CID 129270998

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid?
The IUPAC name of 2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid (CID 172574188) is 2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid.
What is the SMILES notation for 2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid?
The canonical SMILES for 2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid is CC(C)c1cc(S(=O)O)c(Cl)cc1NC1CCCCC1.
What is the InChIKey of 2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid?
The InChIKey is MFFVKTXSSGBDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-10(2)12-8-15(20(18)19)13(16)9-14(12)17-11-6-4-3-5-7-11/h8-11,17H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid?
2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid has a molecular weight of 315.87 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(cyclohexylamino)-5-propan-2-ylbenzenesulfinic acid is sourced from PubChem (CID 172574188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).