3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide

C18H25N5O3S — CID 72918780

IUPAC3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
SMILESCC(Cn1cccn1)NC(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C18H25N5O3S/c1-15(14-22-10-4-8-20-22)21-18(24)16-5-2-6-17(13-16)27(25,26)23-11-3-7-19-9-12-23/h2,4-6,8,10,13,15,19H,3,7,9,11-12,14H2,1H3,(H,21,24)
InChIKeyMHFUXDFNPRSMBP-UHFFFAOYSA-N
MW391.50 g/mol
LogP0.69
Rot. Bonds6

About 3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide

3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide (PubChem CID 72918780) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
PubChem CID72918780
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
SMILESCC(Cn1cccn1)NC(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C18H25N5O3S/c1-15(14-22-10-4-8-20-22)21-18(24)16-5-2-6-17(13-16)27(25,26)23-11-3-7-19-9-12-23/h2,4-6,8,10,13,15,19H,3,7,9,11-12,14H2,1H3,(H,21,24)
InChIKeyMHFUXDFNPRSMBP-UHFFFAOYSA-N
XLogP0.69
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide
CID 97201245
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
3-piperazin-1-ylsulfonylbenzohydrazide
CID 141457773
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024
3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120651231
N-[1-(furan-2-yl)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55614572
N-butan-2-yl-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109063050
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
The IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide (CID 72918780) is 3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide.
What is the SMILES notation for 3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
The canonical SMILES for 3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide is CC(Cn1cccn1)NC(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1.
What is the InChIKey of 3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
The InChIKey is MHFUXDFNPRSMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-15(14-22-10-4-8-20-22)21-18(24)16-5-2-6-17(13-16)27(25,26)23-11-3-7-19-9-12-23/h2,4-6,8,10,13,15,19H,3,7,9,11-12,14H2,1H3,(H,21,24).
What are the key properties of 3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide has a molecular weight of 391.50 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide is sourced from PubChem (CID 72918780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).