3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide

C19H26N4O4S — CID 53142922

IUPAC3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cn(C)nc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H26N4O4S/c1-22-14-16(18(24)20-13-15-9-5-6-10-17(15)27-2)19(21-22)28(25,26)23-11-7-3-4-8-12-23/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,20,24)
InChIKeyDBAXRVDNZBBFBC-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.92
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide

3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 53142922) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
PubChem CID53142922
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cn(C)nc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H26N4O4S/c1-22-14-16(18(24)20-13-15-9-5-6-10-17(15)27-2)19(21-22)28(25,26)23-11-7-3-4-8-12-23/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,20,24)
InChIKeyDBAXRVDNZBBFBC-UHFFFAOYSA-N
XLogP1.92
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-methyl-3-thiomorpholin-4-ylsulfonylpyrazole-4-carboxamide
CID 53142623
N-[(4-chlorophenyl)methyl]-1-methyl-3-piperidin-1-ylsulfonylpyrazole-4-carboxamide
CID 53142858
3-[4-(2-ethoxyphenyl)piperazin-1-yl]sulfonyl-1-methyl-N-[(2-methylphenyl)methyl]pyrazole-4-carboxamide
CID 53142735
2-bromo-N-[(2-methoxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26734286
5-(azepan-1-ylsulfonyl)-N-[(2-ethoxyphenyl)methyl]-2-methoxybenzamide
CID 30380560
N-[(2-methoxyphenyl)methyl]-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068896
2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884
N-[(2-methoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylsulfonylimidazol-1-yl)acetamide
CID 20947129
N-[2-(2-methoxyphenyl)ethyl]-2-piperidin-1-ylsulfonylbenzamide
CID 55338519
N-[(4-methoxyphenyl)methyl]-1-methyl-3-thiomorpholin-4-ylsulfonylpyrazole-4-carboxamide
CID 53142624
N-[(2-methoxy-3-pyridinyl)methyl]-2-piperidin-1-ylsulfonylbenzamide
CID 37484983
N-[(2-methoxyphenyl)methyl]-1-methyl-3-[[1-(oxan-4-yl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92638073

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide (CID 53142922) is 3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide is COc1ccccc1CNC(=O)c1cn(C)nc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is DBAXRVDNZBBFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-22-14-16(18(24)20-13-15-9-5-6-10-17(15)27-2)19(21-22)28(25,26)23-11-7-3-4-8-12-23/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,20,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide?
3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 53142922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).