N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide

C20H28N4O3S — CID 30659870

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C20H28N4O3S/c1-16-15-17(2)24(22-16)14-11-20(25)21-18-7-9-19(10-8-18)28(26,27)23-12-5-3-4-6-13-23/h7-10,15H,3-6,11-14H2,1-2H3,(H,21,25)
InChIKeyFHGOYIVSAWUXFW-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.09
Rot. Bonds6

About N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 30659870) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID30659870
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C20H28N4O3S/c1-16-15-17(2)24(22-16)14-11-20(25)21-18-7-9-19(10-8-18)28(26,27)23-12-5-3-4-6-13-23/h7-10,15H,3-6,11-14H2,1-2H3,(H,21,25)
InChIKeyFHGOYIVSAWUXFW-UHFFFAOYSA-N
XLogP3.09
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19553877
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 30954787
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 58326585
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 78828634
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 112802201
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 108800741
5,7-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2117306
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
5-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 6469593
3-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 55881257

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide (CID 30659870) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide is Cc1cc(C)n(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is FHGOYIVSAWUXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-16-15-17(2)24(22-16)14-11-20(25)21-18-7-9-19(10-8-18)28(26,27)23-12-5-3-4-6-13-23/h7-10,15H,3-6,11-14H2,1-2H3,(H,21,25).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 404.54 g/mol, XLogP of 3.09, 6 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]-3-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 30659870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).