(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

C18H24ClN5O5S — CID 68628580

IUPAC(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc(N3CCCC3=O)c2Cl)C(N)=O)CC1
InChIInChI=1S/C18H24ClN5O5S/c1-22-8-10-23(11-9-22)18(27)16(17(20)26)21-30(28,29)13-5-2-4-12(15(13)19)24-7-3-6-14(24)25/h2,4-5,16,21H,3,6-11H2,1H3,(H2,20,26)/t16-/m0/s1
InChIKeyXLZHHCNYPJUFBD-INIZCTEOSA-N
MW457.94 g/mol
LogP-0.63
Rot. Bonds6

About (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 68628580) has the molecular formula C18H24ClN5O5S and a molecular weight of 457.94 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
PubChem CID68628580
Molecular FormulaC18H24ClN5O5S
Molecular Weight457.94 g/mol
Exact Mass457.12
IUPAC Name(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc(N3CCCC3=O)c2Cl)C(N)=O)CC1
InChIInChI=1S/C18H24ClN5O5S/c1-22-8-10-23(11-9-22)18(27)16(17(20)26)21-30(28,29)13-5-2-4-12(15(13)19)24-7-3-6-14(24)25/h2,4-5,16,21H,3,6-11H2,1H3,(H2,20,26)/t16-/m0/s1
InChIKeyXLZHHCNYPJUFBD-INIZCTEOSA-N
XLogP-0.63
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (CID 68628580) is (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc(N3CCCC3=O)c2Cl)C(N)=O)CC1.
What is the InChIKey of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is XLZHHCNYPJUFBD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24ClN5O5S/c1-22-8-10-23(11-9-22)18(27)16(17(20)26)21-30(28,29)13-5-2-4-12(15(13)19)24-7-3-6-14(24)25/h2,4-5,16,21H,3,6-11H2,1H3,(H2,20,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 457.94 g/mol, XLogP of -0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 68628580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).