(2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

C20H29N5O6S — CID 70662244

IUPAC(2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1c(N2CCCCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C20H29N5O6S/c1-23-10-12-24(13-11-23)20(28)17(19(21)27)22-32(29,30)15-7-5-6-14(18(15)31-2)25-9-4-3-8-16(25)26/h5-7,17,22H,3-4,8-13H2,1-2H3,(H2,21,27)/t17-/m0/s1
InChIKeyAEPPLEDXQXSFCU-KRWDZBQOSA-N
MW467.55 g/mol
LogP-0.88
Rot. Bonds7

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

(2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 70662244) has the molecular formula C20H29N5O6S and a molecular weight of 467.55 g/mol. Its IUPAC name is (2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
PubChem CID70662244
Molecular FormulaC20H29N5O6S
Molecular Weight467.55 g/mol
Exact Mass467.18
IUPAC Name(2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1c(N2CCCCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C20H29N5O6S/c1-23-10-12-24(13-11-23)20(28)17(19(21)27)22-32(29,30)15-7-5-6-14(18(15)31-2)25-9-4-3-8-16(25)26/h5-7,17,22H,3-4,8-13H2,1-2H3,(H2,21,27)/t17-/m0/s1
InChIKeyAEPPLEDXQXSFCU-KRWDZBQOSA-N
XLogP-0.88
TPSA142.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 68628691
(2S)-2-[[2-chloro-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 68628580
(2S)-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanamide
CID 70662550
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
N-[(2S)-3-amino-1-(4-cyclopropylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 68631099
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-oxo-1-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]-5-fluoro-2-methoxy-3-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 70662384
(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-cyclopropylpiperazin-1-yl)-2-[(2-methoxy-3-pyridin-3-ylphenyl)sulfonylamino]-3-oxopropanamide
CID 70662201
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)-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of (2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (CID 70662244) is (2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for (2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is COc1c(N2CCCCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCN(C)CC1.
What is the InChIKey of (2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is AEPPLEDXQXSFCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N5O6S/c1-23-10-12-24(13-11-23)20(28)17(19(21)27)22-32(29,30)15-7-5-6-14(18(15)31-2)25-9-4-3-8-16(25)26/h5-7,17,22H,3-4,8-13H2,1-2H3,(H2,21,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
(2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 467.55 g/mol, XLogP of -0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-methoxy-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 70662244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).