4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride

C16H28ClN5O4S — CID 119620046

IUPAC4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.NC(=O)c1cc(S(=O)(=O)NCC(=O)NCCNC2CCCCCC2)c[nH]1
InChIInChI=1S/C16H27N5O4S.ClH/c17-16(23)14-9-13(10-20-14)26(24,25)21-11-15(22)19-8-7-18-12-5-3-1-2-4-6-12;/h9-10,12,18,20-21H,1-8,11H2,(H2,17,23)(H,19,22);1H
InChIKeyWCPNCDUZJXIKMM-UHFFFAOYSA-N
MW421.95 g/mol
LogP0.24
Rot. Bonds9

About 4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride

4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 119620046) has the molecular formula C16H28ClN5O4S and a molecular weight of 421.95 g/mol. Its IUPAC name is 4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID119620046
Molecular FormulaC16H28ClN5O4S
Molecular Weight421.95 g/mol
Exact Mass421.16
IUPAC Name4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.NC(=O)c1cc(S(=O)(=O)NCC(=O)NCCNC2CCCCCC2)c[nH]1
InChIInChI=1S/C16H27N5O4S.ClH/c17-16(23)14-9-13(10-20-14)26(24,25)21-11-15(22)19-8-7-18-12-5-3-1-2-4-6-12;/h9-10,12,18,20-21H,1-8,11H2,(H2,17,23)(H,19,22);1H
InChIKeyWCPNCDUZJXIKMM-UHFFFAOYSA-N
XLogP0.24
TPSA146.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride (CID 119620046) is 4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride is Cl.NC(=O)c1cc(S(=O)(=O)NCC(=O)NCCNC2CCCCCC2)c[nH]1.
What is the InChIKey of 4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is WCPNCDUZJXIKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4S.ClH/c17-16(23)14-9-13(10-20-14)26(24,25)21-11-15(22)19-8-7-18-12-5-3-1-2-4-6-12;/h9-10,12,18,20-21H,1-8,11H2,(H2,17,23)(H,19,22);1H.
What are the key properties of 4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride?
4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 421.95 g/mol, XLogP of 0.24, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(cycloheptylamino)ethylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119620046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).