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

C18H23N3O3S — CID 1287255

IUPAC[4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C18H23N3O3S/c1-14-13-15(2)21(19-14)18(22)16-7-9-17(10-8-16)25(23,24)20-11-5-3-4-6-12-20/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyGVIJSSKUGIJFHF-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.75
Rot. Bonds3

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

[4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 1287255) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID1287255
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name[4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C18H23N3O3S/c1-14-13-15(2)21(19-14)18(22)16-7-9-17(10-8-16)25(23,24)20-11-5-3-4-6-12-20/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyGVIJSSKUGIJFHF-UHFFFAOYSA-N
XLogP2.75
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethylpyrazol-1-yl)-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 974222
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 7424627
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 5073730
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 30659870
(3,5-dimethylpyrazol-1-yl)-(3-piperidin-1-ylsulfonyl-1-propylpyrazol-4-yl)methanone
CID 91895132
benzotriazol-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 5132815
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 58326585
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone (CID 1287255) is [4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is GVIJSSKUGIJFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-14-13-15(2)21(19-14)18(22)16-7-9-17(10-8-16)25(23,24)20-11-5-3-4-6-12-20/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of [4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone?
[4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 361.47 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 1287255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).