cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid

C21H19NO4S2 — CID 69460071

IUPACcis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(-c2ccsc2S(=O)(=O)Nc2cccc([C@H]3C[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C21H19NO4S2/c1-13-5-7-14(8-6-13)17-9-10-27-21(17)28(25,26)22-16-4-2-3-15(11-16)18-12-19(18)20(23)24/h2-11,18-19,22H,12H2,1H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyVERMVCUAIAAIHV-RTBURBONSA-N
MW413.52 g/mol
LogP4.71
Rot. Bonds6

About cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 69460071) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID69460071
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Namecis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(-c2ccsc2S(=O)(=O)Nc2cccc([C@H]3C[C@H]3C(=O)O)c2)cc1
InChIInChI=1S/C21H19NO4S2/c1-13-5-7-14(8-6-13)17-9-10-27-21(17)28(25,26)22-16-4-2-3-15(11-16)18-12-19(18)20(23)24/h2-11,18-19,22H,12H2,1H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyVERMVCUAIAAIHV-RTBURBONSA-N
XLogP4.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid (CID 69460071) is cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid is Cc1ccc(-c2ccsc2S(=O)(=O)Nc2cccc([C@H]3C[C@H]3C(=O)O)c2)cc1.
What is the InChIKey of cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VERMVCUAIAAIHV-RTBURBONSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-13-5-7-14(8-6-13)17-9-10-27-21(17)28(25,26)22-16-4-2-3-15(11-16)18-12-19(18)20(23)24/h2-11,18-19,22H,12H2,1H3,(H,23,24)/t18-,19-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 69460071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).