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

C19H18ClN3O4S2 — CID 52951843

IUPAC(1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)sc1-n1cc(Cl)cn1
InChIInChI=1S/C19H18ClN3O4S2/c1-11-8-15(28-17(11)23-10-14(20)9-21-23)29(26,27)22-19(18(24)25)12(2)16(19)13-6-4-3-5-7-13/h3-10,12,16,22H,1-2H3,(H,24,25)/t12-,16-,19+/m1/s1
InChIKeyKXRILFPUNAVTKU-FXHACXQTSA-N
MW451.96 g/mol
LogP3.43
Rot. Bonds6

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

(1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 52951843) has the molecular formula C19H18ClN3O4S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is (1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID52951843
Molecular FormulaC19H18ClN3O4S2
Molecular Weight451.96 g/mol
Exact Mass451.04
IUPAC Name(1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)sc1-n1cc(Cl)cn1
InChIInChI=1S/C19H18ClN3O4S2/c1-11-8-15(28-17(11)23-10-14(20)9-21-23)29(26,27)22-19(18(24)25)12(2)16(19)13-6-4-3-5-7-13/h3-10,12,16,22H,1-2H3,(H,24,25)/t12-,16-,19+/m1/s1
InChIKeyKXRILFPUNAVTKU-FXHACXQTSA-N
XLogP3.43
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1S,3R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897999
trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897921
cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 59692633
trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897992
(1S,2R,3R)-2-methyl-1-[[5-(2-methyl-1,3-benzothiazol-5-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 67524716
cis-(1S,3S)-1-[[5-(2,1,3-benzothiadiazol-5-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 59692960
trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride
CID 159806279
(1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 67524895
(1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 67525230
(1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 67524777
cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692322
cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 59692900

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 52951843) is (1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is Cc1cc(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)sc1-n1cc(Cl)cn1.
What is the InChIKey of (1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is KXRILFPUNAVTKU-FXHACXQTSA-N. The full InChI is InChI=1S/C19H18ClN3O4S2/c1-11-8-15(28-17(11)23-10-14(20)9-21-23)29(26,27)22-19(18(24)25)12(2)16(19)13-6-4-3-5-7-13/h3-10,12,16,22H,1-2H3,(H,24,25)/t12-,16-,19+/m1/s1.
What are the key properties of (1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 451.96 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 52951843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).