2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid

C12H16ClNO5S — CID 120602751

IUPAC2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H16ClNO5S/c1-8(2)14(7-12(15)16)20(17,18)11-6-9(13)4-5-10(11)19-3/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyUTUUSPACGUQKHX-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.83
Rot. Bonds6

About 2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid

2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid (PubChem CID 120602751) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
PubChem CID120602751
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H16ClNO5S/c1-8(2)14(7-12(15)16)20(17,18)11-6-9(13)4-5-10(11)19-3/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyUTUUSPACGUQKHX-UHFFFAOYSA-N
XLogP1.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829815
2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829123
2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60828649
2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072199
2-[[5-(acetamidomethyl)-2-methoxyphenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122072121
2-[[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-methylamino]acetic acid
CID 122101473
N,N-dibenzyl-5-chloro-2-methoxybenzenesulfonamide
CID 1339272
2-[(2-chloro-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60827819
2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120558104
propan-2-yl 2-[(5-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 3853421
2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid
CID 61007535
5-chloro-2-methoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 6493711

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid (CID 120602751) is 2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid is COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The InChIKey is UTUUSPACGUQKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-8(2)14(7-12(15)16)20(17,18)11-6-9(13)4-5-10(11)19-3/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid?
2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid has a molecular weight of 321.78 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120602751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).