1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide

C17H21N5O3S — CID 9426498

IUPAC1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cn1
InChIInChI=1S/C17H21N5O3S/c1-22-12-13(11-19-22)17(23)20-14-6-8-15(9-7-14)26(24,25)21-16-5-3-2-4-10-18-16/h6-9,11-12H,2-5,10H2,1H3,(H,18,21)(H,20,23)
InChIKeyPGTWPCROEOJVOZ-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.92
Rot. Bonds4

About 1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide

1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide (PubChem CID 9426498) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
PubChem CID9426498
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cn1
InChIInChI=1S/C17H21N5O3S/c1-22-12-13(11-19-22)17(23)20-14-6-8-15(9-7-14)26(24,25)21-16-5-3-2-4-10-18-16/h6-9,11-12H,2-5,10H2,1H3,(H,18,21)(H,20,23)
InChIKeyPGTWPCROEOJVOZ-UHFFFAOYSA-N
XLogP1.92
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-1-methylpyrazole-4-carboxamide
CID 18128242
4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 9343848
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011323
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3899892
4-acetyl-3,5-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
CID 2125108
5-methyl-1-(2-methylphenyl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 55605707
1-(2-fluorophenyl)-5-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 33495801
trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 9343886
4-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)benzenesulfonamide
CID 132523995
5-chloro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 9343844

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide (CID 9426498) is 1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cn1.
What is the InChIKey of 1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is PGTWPCROEOJVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-22-12-13(11-19-22)17(23)20-14-6-8-15(9-7-14)26(24,25)21-16-5-3-2-4-10-18-16/h6-9,11-12H,2-5,10H2,1H3,(H,18,21)(H,20,23).
What are the key properties of 1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide?
1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 9426498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).