4-chloro-2-(cyclopropylmethylsulfonyl)aniline

C10H12ClNO2S — CID 81181138

IUPAC4-chloro-2-(cyclopropylmethylsulfonyl)aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)CC1CC1
InChIInChI=1S/C10H12ClNO2S/c11-8-3-4-9(12)10(5-8)15(13,14)6-7-1-2-7/h3-5,7H,1-2,6,12H2
InChIKeyMRNHQNBNGNOQDN-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.11
Rot. Bonds3

About 4-chloro-2-(cyclopropylmethylsulfonyl)aniline

4-chloro-2-(cyclopropylmethylsulfonyl)aniline (PubChem CID 81181138) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 4-chloro-2-(cyclopropylmethylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(cyclopropylmethylsulfonyl)aniline
PubChem CID81181138
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name4-chloro-2-(cyclopropylmethylsulfonyl)aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)CC1CC1
InChIInChI=1S/C10H12ClNO2S/c11-8-3-4-9(12)10(5-8)15(13,14)6-7-1-2-7/h3-5,7H,1-2,6,12H2
InChIKeyMRNHQNBNGNOQDN-UHFFFAOYSA-N
XLogP2.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(cyclopropylmethylsulfonyl)aniline?
The IUPAC name of 4-chloro-2-(cyclopropylmethylsulfonyl)aniline (CID 81181138) is 4-chloro-2-(cyclopropylmethylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-2-(cyclopropylmethylsulfonyl)aniline?
The canonical SMILES for 4-chloro-2-(cyclopropylmethylsulfonyl)aniline is Nc1ccc(Cl)cc1S(=O)(=O)CC1CC1.
What is the InChIKey of 4-chloro-2-(cyclopropylmethylsulfonyl)aniline?
The InChIKey is MRNHQNBNGNOQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c11-8-3-4-9(12)10(5-8)15(13,14)6-7-1-2-7/h3-5,7H,1-2,6,12H2.
What are the key properties of 4-chloro-2-(cyclopropylmethylsulfonyl)aniline?
4-chloro-2-(cyclopropylmethylsulfonyl)aniline has a molecular weight of 245.73 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(cyclopropylmethylsulfonyl)aniline is sourced from PubChem (CID 81181138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).