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

C27H30ClN3O5S2 — CID 67526212

IUPACtrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCN1CCN(CCOc2cccc([C@@H]3C[C@]3(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)s3)C(=O)O)c2)CC1
InChIInChI=1S/C27H30ClN3O5S2/c1-30-11-13-31(14-12-30)15-16-36-22-4-2-3-20(17-22)23-18-27(23,26(32)33)29-38(34,35)25-10-9-24(37-25)19-5-7-21(28)8-6-19/h2-10,17,23,29H,11-16,18H2,1H3,(H,32,33)/t23-,27+/m0/s1
InChIKeyYICJTOIOBRCQLU-WNCULLNHSA-N
MW576.14 g/mol
LogP3.98
Rot. Bonds10

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

trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67526212) has the molecular formula C27H30ClN3O5S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID67526212
Molecular FormulaC27H30ClN3O5S2
Molecular Weight576.14 g/mol
Exact Mass575.13
IUPAC Nametrans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCN1CCN(CCOc2cccc([C@@H]3C[C@]3(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)s3)C(=O)O)c2)CC1
InChIInChI=1S/C27H30ClN3O5S2/c1-30-11-13-31(14-12-30)15-16-36-22-4-2-3-20(17-22)23-18-27(23,26(32)33)29-38(34,35)25-10-9-24(37-25)19-5-7-21(28)8-6-19/h2-10,17,23,29H,11-16,18H2,1H3,(H,32,33)/t23-,27+/m0/s1
InChIKeyYICJTOIOBRCQLU-WNCULLNHSA-N
XLogP3.98
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.14
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid (CID 67526212) is trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid is CN1CCN(CCOc2cccc([C@@H]3C[C@]3(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)s3)C(=O)O)c2)CC1.
What is the InChIKey of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is YICJTOIOBRCQLU-WNCULLNHSA-N. The full InChI is InChI=1S/C27H30ClN3O5S2/c1-30-11-13-31(14-12-30)15-16-36-22-4-2-3-20(17-22)23-18-27(23,26(32)33)29-38(34,35)25-10-9-24(37-25)19-5-7-21(28)8-6-19/h2-10,17,23,29H,11-16,18H2,1H3,(H,32,33)/t23-,27+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 576.14 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67526212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).