2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid

C12H14ClNO4S — CID 64988017

IUPAC2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid
SMILESO=C(O)CN(c1cccc(Cl)c1)S(=O)(=O)CC1CC1
InChIInChI=1S/C12H14ClNO4S/c13-10-2-1-3-11(6-10)14(7-12(15)16)19(17,18)8-9-4-5-9/h1-3,6,9H,4-5,7-8H2,(H,15,16)
InChIKeyVGLXDFVRCFXOCX-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.97
Rot. Bonds6

About 2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid

2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid (PubChem CID 64988017) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid
PubChem CID64988017
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid
SMILESO=C(O)CN(c1cccc(Cl)c1)S(=O)(=O)CC1CC1
InChIInChI=1S/C12H14ClNO4S/c13-10-2-1-3-11(6-10)14(7-12(15)16)19(17,18)8-9-4-5-9/h1-3,6,9H,4-5,7-8H2,(H,15,16)
InChIKeyVGLXDFVRCFXOCX-UHFFFAOYSA-N
XLogP1.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-N-propylsulfonylanilino)acetic acid
CID 28765738
2-(3-chloro-N-(2-ethoxy-2-oxoethyl)sulfonylanilino)acetic acid
CID 61456711
2-[3-chloro-N-(2-ethoxyethylsulfonyl)anilino]acetic acid
CID 63246191
2-(3-chloro-N-cyclopentylanilino)acetic acid
CID 60833680
2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid
CID 100515862
2-(3-chloro-N-(2-hydroxycyclopentyl)anilino)acetic acid
CID 60883963
2-[3-chloro-N-(oxetan-3-yl)anilino]acetic acid
CID 83824916
2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid
CID 61311488
2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid
CID 65057995
2-(3-chloro-N-[2-(cyclopropylamino)acetyl]anilino)acetic acid
CID 61159944
2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid
CID 65058138
2-[3-chloro-N-(1-cyclopropylpropyl)anilino]acetic acid
CID 65057499

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid (CID 64988017) is 2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid is O=C(O)CN(c1cccc(Cl)c1)S(=O)(=O)CC1CC1.
What is the InChIKey of 2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid?
The InChIKey is VGLXDFVRCFXOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c13-10-2-1-3-11(6-10)14(7-12(15)16)19(17,18)8-9-4-5-9/h1-3,6,9H,4-5,7-8H2,(H,15,16).
What are the key properties of 2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid?
2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid has a molecular weight of 303.77 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid is sourced from PubChem (CID 64988017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).