N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide

C17H21IN4O3S — CID 19579243

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C17H21IN4O3S/c1-21-12-15(18)16(20-21)17(23)19-13-6-8-14(9-7-13)26(24,25)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11H2,1H3,(H,19,23)
InChIKeyWWPMLGJPXYDONT-UHFFFAOYSA-N
MW488.35 g/mol
LogP2.84
Rot. Bonds4

About N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 19579243) has the molecular formula C17H21IN4O3S and a molecular weight of 488.35 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID19579243
Molecular FormulaC17H21IN4O3S
Molecular Weight488.35 g/mol
Exact Mass488.04
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C17H21IN4O3S/c1-21-12-15(18)16(20-21)17(23)19-13-6-8-14(9-7-13)26(24,25)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11H2,1H3,(H,19,23)
InChIKeyWWPMLGJPXYDONT-UHFFFAOYSA-N
XLogP2.84
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-iodo-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1010360
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 58326585
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
5-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 6469593
4-(methanesulfonamido)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2978605
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide
CID 16551770
3,5-difluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 9415065
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
4-fluoro-2-iodo-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 38887662
4-(methanesulfonamido)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2976948
N-(4-acetylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 650028

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide (CID 19579243) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide is Cn1cc(I)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is WWPMLGJPXYDONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN4O3S/c1-21-12-15(18)16(20-21)17(23)19-13-6-8-14(9-7-13)26(24,25)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11H2,1H3,(H,19,23).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 488.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19579243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).