(1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid

C19H19N3O4S2 — CID 52951968

IUPAC(1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1cnn(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)c1
InChIInChI=1S/C19H19N3O4S2/c1-12-10-20-22(11-12)15-8-9-16(27-15)28(25,26)21-19(18(23)24)13(2)17(19)14-6-4-3-5-7-14/h3-11,13,17,21H,1-2H3,(H,23,24)/t13-,17-,19+/m1/s1
InChIKeyOJPRZTDTKMGAMY-XVSDVWIESA-N
MW417.51 g/mol
LogP2.78
Rot. Bonds6

About (1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid

(1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 52951968) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
PubChem CID52951968
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name(1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1cnn(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)c1
InChIInChI=1S/C19H19N3O4S2/c1-12-10-20-22(11-12)15-8-9-16(27-15)28(25,26)21-19(18(23)24)13(2)17(19)14-6-4-3-5-7-14/h3-11,13,17,21H,1-2H3,(H,23,24)/t13-,17-,19+/m1/s1
InChIKeyOJPRZTDTKMGAMY-XVSDVWIESA-N
XLogP2.78
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid (CID 52951968) is (1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid is Cc1cnn(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)c1.
What is the InChIKey of (1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is OJPRZTDTKMGAMY-XVSDVWIESA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-12-10-20-22(11-12)15-8-9-16(27-15)28(25,26)21-19(18(23)24)13(2)17(19)14-6-4-3-5-7-14/h3-11,13,17,21H,1-2H3,(H,23,24)/t13-,17-,19+/m1/s1.
What are the key properties of (1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-methyl-1-[[5-(4-methylpyrazol-1-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 52951968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).