[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone

C15H21N5O3S — CID 110810544

IUPAC[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C15H21N5O3S/c1-11-14(12(2)18-17-11)24(22,23)20-8-4-7-19(9-10-20)15(21)13-5-3-6-16-13/h3,5-6,16H,4,7-10H2,1-2H3,(H,17,18)
InChIKeyYCYKSTLBAJRVNV-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.89
Rot. Bonds3

About [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone

[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 110810544) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID110810544
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Name[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C15H21N5O3S/c1-11-14(12(2)18-17-11)24(22,23)20-8-4-7-19(9-10-20)15(21)13-5-3-6-16-13/h3,5-6,16H,4,7-10H2,1-2H3,(H,17,18)
InChIKeyYCYKSTLBAJRVNV-UHFFFAOYSA-N
XLogP0.89
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805349
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110328653
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 110805343
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 91816881
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 110204683
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108568165
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 110805350
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-1,4-diazepane
CID 16768219
[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810478
1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone
CID 91816888
4-(1H-pyrrole-2-carbonyl)piperazine-1-sulfonamide
CID 61128995

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone (CID 110810544) is [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone is Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is YCYKSTLBAJRVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-11-14(12(2)18-17-11)24(22,23)20-8-4-7-19(9-10-20)15(21)13-5-3-6-16-13/h3,5-6,16H,4,7-10H2,1-2H3,(H,17,18).
What are the key properties of [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 351.43 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 110810544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).