trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid

C22H18ClNO6S2 — CID 67526063

IUPACtrans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)c1cccc([C@H]2C[C@@]2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C22H18ClNO6S2/c1-30-20(25)15-4-2-3-14(11-15)17-12-22(17,21(26)27)24-32(28,29)19-10-9-18(31-19)13-5-7-16(23)8-6-13/h2-11,17,24H,12H2,1H3,(H,26,27)/t17-,22+/m1/s1
InChIKeyZTIAWLDJALQXON-VGSWGCGISA-N
MW491.97 g/mol
LogP4.14
Rot. Bonds7

About trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 67526063) has the molecular formula C22H18ClNO6S2 and a molecular weight of 491.97 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
PubChem CID67526063
Molecular FormulaC22H18ClNO6S2
Molecular Weight491.97 g/mol
Exact Mass491.03
IUPAC Nametrans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
SMILESCOC(=O)c1cccc([C@H]2C[C@@]2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C22H18ClNO6S2/c1-30-20(25)15-4-2-3-14(11-15)17-12-22(17,21(26)27)24-32(28,29)19-10-9-18(31-19)13-5-7-16(23)8-6-13/h2-11,17,24H,12H2,1H3,(H,26,27)/t17-,22+/m1/s1
InChIKeyZTIAWLDJALQXON-VGSWGCGISA-N
XLogP4.14
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(hydroxymethyl)phenyl]cyclopropane-1-carboxylic acid
CID 67524869
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 67524207
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 59692645
trans-(1R,2S)-1-[[5-(5-chloro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid
CID 67525080
trans-(1S,2R)-1-[[5-(2,4-dichlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 67524102
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylic acid
CID 67525930
cis-(1S,2S)-1-[[5-(4-chlorophenyl)-4-methylthiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692322
1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-phenylphenyl)cyclopropane-1-carboxylic acid
CID 59692288
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 46882594
1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692353
1-[[5-(5-amino-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-[3-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid
CID 70894624
cis-(1R,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-methylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59817577

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid (CID 67526063) is trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid is COC(=O)c1cccc([C@H]2C[C@@]2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1.
What is the InChIKey of trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is ZTIAWLDJALQXON-VGSWGCGISA-N. The full InChI is InChI=1S/C22H18ClNO6S2/c1-30-20(25)15-4-2-3-14(11-15)17-12-22(17,21(26)27)24-32(28,29)19-10-9-18(31-19)13-5-7-16(23)8-6-13/h2-11,17,24H,12H2,1H3,(H,26,27)/t17-,22+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 491.97 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67526063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).