N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride

C25H28ClN5O4S2 — CID 139919022

IUPACN-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(C(=O)N2CCC(CCCNC(=O)C3=Cc4cnc5cccc(n45)S3)CC2)cc1
InChIInChI=1S/C25H27N5O4S2.ClH/c26-36(33,34)20-8-6-18(7-9-20)25(32)29-13-10-17(11-14-29)3-2-12-27-24(31)21-15-19-16-28-22-4-1-5-23(35-21)30(19)22;/h1,4-9,15-17H,2-3,10-14H2,(H,27,31)(H2,26,33,34);1H
InChIKeyIJJKEFAUHYHGGP-UHFFFAOYSA-N
MW562.12 g/mol
LogP3.30
Rot. Bonds7

About N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride

N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride (PubChem CID 139919022) has the molecular formula C25H28ClN5O4S2 and a molecular weight of 562.12 g/mol. Its IUPAC name is N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
PubChem CID139919022
Molecular FormulaC25H28ClN5O4S2
Molecular Weight562.12 g/mol
Exact Mass561.13
IUPAC NameN-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(C(=O)N2CCC(CCCNC(=O)C3=Cc4cnc5cccc(n45)S3)CC2)cc1
InChIInChI=1S/C25H27N5O4S2.ClH/c26-36(33,34)20-8-6-18(7-9-20)25(32)29-13-10-17(11-14-29)3-2-12-27-24(31)21-15-19-16-28-22-4-1-5-23(35-21)30(19)22;/h1,4-9,15-17H,2-3,10-14H2,(H,27,31)(H2,26,33,34);1H
InChIKeyIJJKEFAUHYHGGP-UHFFFAOYSA-N
XLogP3.30
TPSA126.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.12
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?
The IUPAC name of N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride (CID 139919022) is N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride is Cl.NS(=O)(=O)c1ccc(C(=O)N2CCC(CCCNC(=O)C3=Cc4cnc5cccc(n45)S3)CC2)cc1.
What is the InChIKey of N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?
The InChIKey is IJJKEFAUHYHGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S2.ClH/c26-36(33,34)20-8-6-18(7-9-20)25(32)29-13-10-17(11-14-29)3-2-12-27-24(31)21-15-19-16-28-22-4-1-5-23(35-21)30(19)22;/h1,4-9,15-17H,2-3,10-14H2,(H,27,31)(H2,26,33,34);1H.
What are the key properties of N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?
N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride has a molecular weight of 562.12 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride is sourced from PubChem (CID 139919022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).