N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide

C23H33N5O4S — CID 90680120

IUPACN-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C23H33N5O4S/c1-16-21(3-2-9-24-16)22(29)25-10-6-17-7-11-28(12-8-17)33(31,32)27-23(30)26-15-20-14-18-4-5-19(20)13-18/h2-5,9,17-20H,6-8,10-15H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19-,20+/m1/s1
InChIKeyDUVWLUZTLTYUNS-AQNXPRMDSA-N
MW475.62 g/mol
LogP1.98
Rot. Bonds8

About N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide

N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide (PubChem CID 90680120) has the molecular formula C23H33N5O4S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide
PubChem CID90680120
Molecular FormulaC23H33N5O4S
Molecular Weight475.62 g/mol
Exact Mass475.23
IUPAC NameN-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C23H33N5O4S/c1-16-21(3-2-9-24-16)22(29)25-10-6-17-7-11-28(12-8-17)33(31,32)27-23(30)26-15-20-14-18-4-5-19(20)13-18/h2-5,9,17-20H,6-8,10-15H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19-,20+/m1/s1
InChIKeyDUVWLUZTLTYUNS-AQNXPRMDSA-N
XLogP1.98
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide (CID 90680120) is N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide is Cc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)NC(=O)NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1.
What is the InChIKey of N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide?
The InChIKey is DUVWLUZTLTYUNS-AQNXPRMDSA-N. The full InChI is InChI=1S/C23H33N5O4S/c1-16-21(3-2-9-24-16)22(29)25-10-6-17-7-11-28(12-8-17)33(31,32)27-23(30)26-15-20-14-18-4-5-19(20)13-18/h2-5,9,17-20H,6-8,10-15H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19-,20+/m1/s1.
What are the key properties of N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide?
N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylsulfamoyl]piperidin-4-yl]ethyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 90680120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).