(2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide

C16H26N4O3S — CID 95034477

IUPAC(2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(NC(=O)[C@@H](C)NS(C)(=O)=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C16H26N4O3S/c1-12-11-14(17-16(21)13(2)18-24(4,22)23)5-6-15(12)20-9-7-19(3)8-10-20/h5-6,11,13,18H,7-10H2,1-4H3,(H,17,21)/t13-/m1/s1
InChIKeyNBQPVDXOYMDYGA-CYBMUJFWSA-N
MW354.48 g/mol
LogP0.62
Rot. Bonds5

About (2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide

(2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 95034477) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is (2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID95034477
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name(2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1cc(NC(=O)[C@@H](C)NS(C)(=O)=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C16H26N4O3S/c1-12-11-14(17-16(21)13(2)18-24(4,22)23)5-6-15(12)20-9-7-19(3)8-10-20/h5-6,11,13,18H,7-10H2,1-4H3,(H,17,21)/t13-/m1/s1
InChIKeyNBQPVDXOYMDYGA-CYBMUJFWSA-N
XLogP0.62
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of (2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 95034477) is (2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for (2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1cc(NC(=O)[C@@H](C)NS(C)(=O)=O)ccc1N1CCN(C)CC1.
What is the InChIKey of (2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is NBQPVDXOYMDYGA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-12-11-14(17-16(21)13(2)18-24(4,22)23)5-6-15(12)20-9-7-19(3)8-10-20/h5-6,11,13,18H,7-10H2,1-4H3,(H,17,21)/t13-/m1/s1.
What are the key properties of (2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
(2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 354.48 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methanesulfonamido)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 95034477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).