trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C18H16ClN3O4S2 — CID 46882722

IUPACtrans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H16ClN3O4S2/c19-14-10-20-22(11-14)15-6-7-16(27-15)28(25,26)21-18(17(23)24)9-13(18)8-12-4-2-1-3-5-12/h1-7,10-11,13,21H,8-9H2,(H,23,24)/t13-,18-/m0/s1
InChIKeyBPEUMBJORJBHOS-UGSOOPFHSA-N
MW437.93 g/mol
LogP2.95
Rot. Bonds7

About trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 46882722) has the molecular formula C18H16ClN3O4S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID46882722
Molecular FormulaC18H16ClN3O4S2
Molecular Weight437.93 g/mol
Exact Mass437.03
IUPAC Nametrans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H16ClN3O4S2/c19-14-10-20-22(11-14)15-6-7-16(27-15)28(25,26)21-18(17(23)24)9-13(18)8-12-4-2-1-3-5-12/h1-7,10-11,13,21H,8-9H2,(H,23,24)/t13-,18-/m0/s1
InChIKeyBPEUMBJORJBHOS-UGSOOPFHSA-N
XLogP2.95
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 46882722) is trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is BPEUMBJORJBHOS-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H16ClN3O4S2/c19-14-10-20-22(11-14)15-6-7-16(27-15)28(25,26)21-18(17(23)24)9-13(18)8-12-4-2-1-3-5-12/h1-7,10-11,13,21H,8-9H2,(H,23,24)/t13-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 437.93 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-benzyl-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 46882722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).