N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide

C21H21N3O3S — CID 8763187

IUPACN-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cccc2cnccc12)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H21N3O3S/c25-21(23-20-6-4-5-17-15-22-12-11-19(17)20)16-7-9-18(10-8-16)28(26,27)24-13-2-1-3-14-24/h4-12,15H,1-3,13-14H2,(H,23,25)
InChIKeyQUNSVRZNRFZHTK-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.66
Rot. Bonds4

About N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide

N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 8763187) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide
PubChem CID8763187
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cccc2cnccc12)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H21N3O3S/c25-21(23-20-6-4-5-17-15-22-12-11-19(17)20)16-7-9-18(10-8-16)28(26,27)24-13-2-1-3-14-24/h4-12,15H,1-3,13-14H2,(H,23,25)
InChIKeyQUNSVRZNRFZHTK-UHFFFAOYSA-N
XLogP3.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide
CID 3404667
4-pyrrolidin-1-ylsulfonyl-N-quinolin-8-ylbenzamide
CID 26123612
4-pyrrolidin-1-ylsulfonyl-N-[2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]phenyl]benzamide
CID 4313341
4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide
CID 1428600
N-[2-(azepan-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 22831307
N-(2-piperidin-1-ylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 7550938
N-(1,2-dihydroacenaphthylen-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4534840
N-naphthalen-2-yl-4-piperidin-1-ylsulfonylbenzamide
CID 4081261
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(3-aminophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 28867144
4-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 992235
N-naphthalen-2-yl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2315784

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide (CID 8763187) is N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide is O=C(Nc1cccc2cnccc12)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is QUNSVRZNRFZHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-21(23-20-6-4-5-17-15-22-12-11-19(17)20)16-7-9-18(10-8-16)28(26,27)24-13-2-1-3-14-24/h4-12,15H,1-3,13-14H2,(H,23,25).
What are the key properties of N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide?
N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 395.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 8763187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).