5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide

C23H27Cl2N5O5S2 — CID 67155431

IUPAC5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
SMILESCN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCC3=O)c2Cl)CC1
InChIInChI=1S/C23H27Cl2N5O5S2/c1-28-10-12-29(13-11-28)23(33)15(14-26-22(32)17-7-8-19(24)36-17)27-37(34,35)18-5-2-4-16(21(18)25)30-9-3-6-20(30)31/h2,4-5,7-8,15,27H,3,6,9-14H2,1H3,(H,26,32)/t15-/m0/s1
InChIKeySGWQBTZXXBLNJR-HNNXBMFYSA-N
MW588.54 g/mol
LogP2.03
Rot. Bonds8

About 5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 67155431) has the molecular formula C23H27Cl2N5O5S2 and a molecular weight of 588.54 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
PubChem CID67155431
Molecular FormulaC23H27Cl2N5O5S2
Molecular Weight588.54 g/mol
Exact Mass587.08
IUPAC Name5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
SMILESCN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCC3=O)c2Cl)CC1
InChIInChI=1S/C23H27Cl2N5O5S2/c1-28-10-12-29(13-11-28)23(33)15(14-26-22(32)17-7-8-19(24)36-17)27-37(34,35)18-5-2-4-16(21(18)25)30-9-3-6-20(30)31/h2,4-5,7-8,15,27H,3,6,9-14H2,1H3,(H,26,32)/t15-/m0/s1
InChIKeySGWQBTZXXBLNJR-HNNXBMFYSA-N
XLogP2.03
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.54
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide (CID 67155431) is 5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide is CN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCC3=O)c2Cl)CC1.
What is the InChIKey of 5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is SGWQBTZXXBLNJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O5S2/c1-28-10-12-29(13-11-28)23(33)15(14-26-22(32)17-7-8-19(24)36-17)27-37(34,35)18-5-2-4-16(21(18)25)30-9-3-6-20(30)31/h2,4-5,7-8,15,27H,3,6,9-14H2,1H3,(H,26,32)/t15-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 588.54 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 67155431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).