(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid

C14H22ClNO6S3 — CID 69318142

IUPAC(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C14H22ClNO6S3/c1-3-5-10(6-4-2)24(19,20)9-11(14(17)18)16-25(21,22)13-8-7-12(15)23-13/h7-8,10-11,16H,3-6,9H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyPOQQOYHVGBCTRS-NSHDSACASA-N
MW431.99 g/mol
LogP2.52
Rot. Bonds11

About (2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid

(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid (PubChem CID 69318142) has the molecular formula C14H22ClNO6S3 and a molecular weight of 431.99 g/mol. Its IUPAC name is (2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid
PubChem CID69318142
Molecular FormulaC14H22ClNO6S3
Molecular Weight431.99 g/mol
Exact Mass431.03
IUPAC Name(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C14H22ClNO6S3/c1-3-5-10(6-4-2)24(19,20)9-11(14(17)18)16-25(21,22)13-8-7-12(15)23-13/h7-8,10-11,16H,3-6,9H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyPOQQOYHVGBCTRS-NSHDSACASA-N
XLogP2.52
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid?
The IUPAC name of (2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid (CID 69318142) is (2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid.
What is the SMILES notation for (2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid?
The canonical SMILES for (2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid is CCCC(CCC)S(=O)(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid?
The InChIKey is POQQOYHVGBCTRS-NSHDSACASA-N. The full InChI is InChI=1S/C14H22ClNO6S3/c1-3-5-10(6-4-2)24(19,20)9-11(14(17)18)16-25(21,22)13-8-7-12(15)23-13/h7-8,10-11,16H,3-6,9H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid?
(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid has a molecular weight of 431.99 g/mol, XLogP of 2.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid is sourced from PubChem (CID 69318142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).