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

C24H29Cl2FN5O5S2+ — CID 78225370

IUPAC5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide
SMILESC[NH+]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1
InChIInChI=1S/C24H28Cl2FN5O5S2/c1-30-8-10-31(11-9-30)24(35)16(14-28-23(34)18-5-6-20(25)38-18)29-39(36,37)19-13-15(27)12-17(22(19)26)32-7-3-2-4-21(32)33/h5-6,12-13,16,29H,2-4,7-11,14H2,1H3,(H,28,34)/p+1/t16-/m0/s1
InChIKeyPVTLJXXAPWJMAT-INIZCTEOSA-O
MW621.56 g/mol
LogP1.14
Rot. Bonds8

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

5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 78225370) has the molecular formula C24H29Cl2FN5O5S2+ and a molecular weight of 621.56 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide
PubChem CID78225370
Molecular FormulaC24H29Cl2FN5O5S2+
Molecular Weight621.56 g/mol
Exact Mass620.10
IUPAC Name5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide
SMILESC[NH+]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1
InChIInChI=1S/C24H28Cl2FN5O5S2/c1-30-8-10-31(11-9-30)24(35)16(14-28-23(34)18-5-6-20(25)38-18)29-39(36,37)19-13-15(27)12-17(22(19)26)32-7-3-2-4-21(32)33/h5-6,12-13,16,29H,2-4,7-11,14H2,1H3,(H,28,34)/p+1/t16-/m0/s1
InChIKeyPVTLJXXAPWJMAT-INIZCTEOSA-O
XLogP1.14
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.56
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide (CID 78225370) is 5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide is C[NH+]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1.
What is the InChIKey of 5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is PVTLJXXAPWJMAT-INIZCTEOSA-O. The full InChI is InChI=1S/C24H28Cl2FN5O5S2/c1-30-8-10-31(11-9-30)24(35)16(14-28-23(34)18-5-6-20(25)38-18)29-39(36,37)19-13-15(27)12-17(22(19)26)32-7-3-2-4-21(32)33/h5-6,12-13,16,29H,2-4,7-11,14H2,1H3,(H,28,34)/p+1/t16-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 621.56 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 78225370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).