5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid

C12H16ClNO4S — CID 69317552

IUPAC5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid
SMILESCN(CCCCC(=O)O)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-14(9-5-4-8-12(15)16)19(17,18)11-7-3-2-6-10(11)13/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyYUSTVHFKLDHDNM-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.22
Rot. Bonds7

About 5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid

5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid (PubChem CID 69317552) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid
PubChem CID69317552
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid
SMILESCN(CCCCC(=O)O)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-14(9-5-4-8-12(15)16)19(17,18)11-7-3-2-6-10(11)13/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyYUSTVHFKLDHDNM-UHFFFAOYSA-N
XLogP2.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,6-dichlorophenyl)sulfonyl-methylamino]pentanoic acid
CID 58711704
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
2-chloro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 60962314
4-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid
CID 115776536
4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoic acid
CID 43422935
3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid
CID 60990026
2-[(2-chlorophenyl)sulfonyl-methylamino]-N,N-diethylacetamide
CID 78793216
2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387781
2-chloro-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 7937774
4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid
CID 43245320
4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
CID 106605185
2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetic acid
CID 69321042

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid?
The IUPAC name of 5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid (CID 69317552) is 5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid?
The canonical SMILES for 5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid is CN(CCCCC(=O)O)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid?
The InChIKey is YUSTVHFKLDHDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-14(9-5-4-8-12(15)16)19(17,18)11-7-3-2-6-10(11)13/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,16).
What are the key properties of 5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid?
5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid has a molecular weight of 305.78 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid is sourced from PubChem (CID 69317552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).