N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride

C22H30Cl2N4O3S — CID 19096079

IUPACN-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride
SMILESCl.Cl.N/C(=N/S(=O)(=O)CCCc1ccccc1)NC(=O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H28N4O3S.2ClH/c23-22(25-30(28,29)17-7-10-18-8-3-1-4-9-18)24-21(27)19-11-13-20(14-12-19)26-15-5-2-6-16-26;;/h1,3-4,8-9,11-14H,2,5-7,10,15-17H2,(H3,23,24,25,27);2*1H
InChIKeyDBTNSVWCODXDPM-UHFFFAOYSA-N
MW501.48 g/mol
LogP3.53
Rot. Bonds7

About N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride

N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride (PubChem CID 19096079) has the molecular formula C22H30Cl2N4O3S and a molecular weight of 501.48 g/mol. Its IUPAC name is N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride
PubChem CID19096079
Molecular FormulaC22H30Cl2N4O3S
Molecular Weight501.48 g/mol
Exact Mass500.14
IUPAC NameN-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride
SMILESCl.Cl.N/C(=N/S(=O)(=O)CCCc1ccccc1)NC(=O)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H28N4O3S.2ClH/c23-22(25-30(28,29)17-7-10-18-8-3-1-4-9-18)24-21(27)19-11-13-20(14-12-19)26-15-5-2-6-16-26;;/h1,3-4,8-9,11-14H,2,5-7,10,15-17H2,(H3,23,24,25,27);2*1H
InChIKeyDBTNSVWCODXDPM-UHFFFAOYSA-N
XLogP3.53
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride?
The IUPAC name of N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride (CID 19096079) is N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride.
What is the SMILES notation for N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride?
The canonical SMILES for N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride is Cl.Cl.N/C(=N/S(=O)(=O)CCCc1ccccc1)NC(=O)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride?
The InChIKey is DBTNSVWCODXDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S.2ClH/c23-22(25-30(28,29)17-7-10-18-8-3-1-4-9-18)24-21(27)19-11-13-20(14-12-19)26-15-5-2-6-16-26;;/h1,3-4,8-9,11-14H,2,5-7,10,15-17H2,(H3,23,24,25,27);2*1H.
What are the key properties of N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride?
N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride has a molecular weight of 501.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride is sourced from PubChem (CID 19096079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).