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

C18H24FN5O5S — CID 68628691

IUPAC(2S)-2-[[2-fluoro-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)c2F)C(N)=O)CC1
InChIInChI=1S/C18H24FN5O5S/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
InChIKeyXJFAHRVVADGJFR-INIZCTEOSA-N
MW441.49 g/mol
LogP-1.14
Rot. Bonds6

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

(2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 68628691) has the molecular formula C18H24FN5O5S and a molecular weight of 441.49 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
PubChem CID68628691
Molecular FormulaC18H24FN5O5S
Molecular Weight441.49 g/mol
Exact Mass441.15
IUPAC Name(2S)-2-[[2-fluoro-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)c2F)C(N)=O)CC1
InChIInChI=1S/C18H24FN5O5S/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
InChIKeyXJFAHRVVADGJFR-INIZCTEOSA-N
XLogP-1.14
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 5-1.14
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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Related Compounds

(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 68628580
(2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 70662244
(2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide
CID 70662550
N-[(2S)-1-[4-(2-fluoroethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 173466226
N-[(2S)-3-amino-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 70662512
(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
CID 67155162
(2S)-2-[[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
CID 67155340
[(2S)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-oxopropyl]azanide
CID 154132347
2-fluoro-3-(2-oxopyrrolidin-1-yl)benzenesulfonyl chloride
CID 87289865
N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 71256070
5-chloro-N-[2-[[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide;hydrochloride
CID 77233478
(2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide
CID 70662630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of (2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (CID 68628691) is (2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for (2S)-2-[[2-fluoro-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)c2F)C(N)=O)CC1.
What is the InChIKey of (2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is XJFAHRVVADGJFR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24FN5O5S/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-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
(2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 441.49 g/mol, XLogP of -1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 68628691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).