N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

C26H35N3O3S — CID 86690648

IUPACN-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H35N3O3S/c1-21(2)18-29(33(31,32)20-23-6-4-3-5-7-23)19-22-8-12-25(13-9-22)27-14-16-28(17-15-27)26(30)24-10-11-24/h3-9,12-13,21,24H,10-11,14-20H2,1-2H3
InChIKeyNOEKVQSXRLIGPS-UHFFFAOYSA-N
MW469.65 g/mol
LogP3.73
Rot. Bonds9

About N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 86690648) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
PubChem CID86690648
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC NameN-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H35N3O3S/c1-21(2)18-29(33(31,32)20-23-6-4-3-5-7-23)19-22-8-12-25(13-9-22)27-14-16-28(17-15-27)26(30)24-10-11-24/h3-9,12-13,21,24H,10-11,14-20H2,1-2H3
InChIKeyNOEKVQSXRLIGPS-UHFFFAOYSA-N
XLogP3.73
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 86690648) is N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is CC(C)CN(Cc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The InChIKey is NOEKVQSXRLIGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-21(2)18-29(33(31,32)20-23-6-4-3-5-7-23)19-22-8-12-25(13-9-22)27-14-16-28(17-15-27)26(30)24-10-11-24/h3-9,12-13,21,24H,10-11,14-20H2,1-2H3.
What are the key properties of N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 469.65 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 86690648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).