trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C19H15ClN2O4S2 — CID 46882635

IUPACtrans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H15ClN2O4S2/c20-13-6-7-15(21-11-13)16-8-9-17(27-16)28(25,26)22-19(18(23)24)10-14(19)12-4-2-1-3-5-12/h1-9,11,14,22H,10H2,(H,23,24)/t14-,19+/m1/s1
InChIKeyNNOZBVKNPNHPKF-KUHUBIRLSA-N
MW434.93 g/mol
LogP3.75
Rot. Bonds6

About trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 46882635) has the molecular formula C19H15ClN2O4S2 and a molecular weight of 434.93 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID46882635
Molecular FormulaC19H15ClN2O4S2
Molecular Weight434.93 g/mol
Exact Mass434.02
IUPAC Nametrans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H15ClN2O4S2/c20-13-6-7-15(21-11-13)16-8-9-17(27-16)28(25,26)22-19(18(23)24)10-14(19)12-4-2-1-3-5-12/h1-9,11,14,22H,10H2,(H,23,24)/t14-,19+/m1/s1
InChIKeyNNOZBVKNPNHPKF-KUHUBIRLSA-N
XLogP3.75
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(1S,2R,3R)-1-[(10-chloro-3-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,4,6,9,11-pentaen-4-yl)sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 52951970
3-[3-[3-[(4-Chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid
CID 9805108
3-[4-[3-[(4-Chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)thiophen-2-yl]propanoic acid
CID 44213399
trans-(1S,2R)-1-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692564
trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692906
1-[[5-(5-Chloropyridin-2-yl)thiophen-2-yl]sulfonylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 59863236
1-[[5-(5-Chloro-2-pyridinyl)thiophen-2-yl]sulfanylamino]-2-[3-(trifluoromethylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 89220782
2-[[5-(3,5-Difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid
CID 143065367
trans-(1S,2R)-1-[[5-(6-chloro-3-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 11178046
1-[[5-(4-Chlorophenyl)thiophen-2-yl]sulfonylamino]-2-pyridin-3-ylcyclopropane-1-carboxylic acid
CID 11189747
1-[[5-(4-Chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid
CID 11226492
1-[[5-(5-Chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid
CID 11248606

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 46882635) is trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is NNOZBVKNPNHPKF-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H15ClN2O4S2/c20-13-6-7-15(21-11-13)16-8-9-17(27-16)28(25,26)22-19(18(23)24)10-14(19)12-4-2-1-3-5-12/h1-9,11,14,22H,10H2,(H,23,24)/t14-,19+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 434.93 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 46882635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).