N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide

C16H22N4O2S — CID 16616688

IUPACN-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCc1cnn(-c2ccccc2)c1)N1CCCCCC1
InChIInChI=1S/C16H22N4O2S/c21-23(22,19-10-6-1-2-7-11-19)18-13-15-12-17-20(14-15)16-8-4-3-5-9-16/h3-5,8-9,12,14,18H,1-2,6-7,10-11,13H2
InChIKeyRHIFKXNZEVPIHC-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.08
Rot. Bonds5

About N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide

N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide (PubChem CID 16616688) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide
PubChem CID16616688
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC NameN-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide
SMILESO=S(=O)(NCc1cnn(-c2ccccc2)c1)N1CCCCCC1
InChIInChI=1S/C16H22N4O2S/c21-23(22,19-10-6-1-2-7-11-19)18-13-15-12-17-20(14-15)16-8-4-3-5-9-16/h3-5,8-9,12,14,18H,1-2,6-7,10-11,13H2
InChIKeyRHIFKXNZEVPIHC-UHFFFAOYSA-N
XLogP2.08
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-phenylpyrazol-4-yl)methyl]piperidine-1-sulfonamide
CID 134017774
N-benzylpiperidine-1-sulfonamide
CID 2989594
N-[(1-phenylpyrazol-4-yl)methyl]propane-1-sulfonamide
CID 61383755
1-[(2R)-oxan-2-yl]-N-[(1-phenylpyrazol-4-yl)methyl]methanesulfonamide
CID 95307548
2,3,4-trifluoro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 31841722
5-methyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 31111062
N-[(1-benzylpyrazol-4-yl)methyl]-4-methylpiperazine-1-sulfonamide
CID 146105041
(E)-2-(4-chlorophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]ethenesulfonamide
CID 31841750
N-[(1-phenylpyrazol-4-yl)methyl]-2-pyridin-2-ylethanesulfonamide
CID 75493390
2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-sulfonamide
CID 166251466
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-sulfonamide
CID 35388805
1-[(1-hydroxycyclohexyl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 110936520

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide?
The IUPAC name of N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide (CID 16616688) is N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide?
The canonical SMILES for N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide is O=S(=O)(NCc1cnn(-c2ccccc2)c1)N1CCCCCC1.
What is the InChIKey of N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide?
The InChIKey is RHIFKXNZEVPIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c21-23(22,19-10-6-1-2-7-11-19)18-13-15-12-17-20(14-15)16-8-4-3-5-9-16/h3-5,8-9,12,14,18H,1-2,6-7,10-11,13H2.
What are the key properties of N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide?
N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide has a molecular weight of 334.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylpyrazol-4-yl)methyl]azepane-1-sulfonamide is sourced from PubChem (CID 16616688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).