N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C21H27N3O4S2 — CID 55542982

IUPACN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O4S2/c25-29(26,23-13-4-1-5-14-23)21-10-8-18(9-11-21)16-22-30(27,28)24-15-12-19-6-2-3-7-20(19)17-24/h2-3,6-11,22H,1,4-5,12-17H2
InChIKeyHGSSDSJMHZDMRS-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.25
Rot. Bonds6

About N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 55542982) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID55542982
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O4S2/c25-29(26,23-13-4-1-5-14-23)21-10-8-18(9-11-21)16-22-30(27,28)24-15-12-19-6-2-3-7-20(19)17-24/h2-3,6-11,22H,1,4-5,12-17H2
InChIKeyHGSSDSJMHZDMRS-UHFFFAOYSA-N
XLogP2.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 71889803
N-benzylpiperidine-1-sulfonamide
CID 2989594
N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 31701157
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777
2-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 52565659
1-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]methanesulfonamide
CID 55530270
N-[(4-bromophenyl)methyl]azepane-1-sulfonamide
CID 55223918
N-[(4-aminophenyl)methyl]azepane-1-sulfonamide
CID 43604589
2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 63158077
N-[[(3R)-1-methylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 95204803
N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide
CID 1429255
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880

Frequently Asked Questions

What is the IUPAC name of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 55542982) is N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is HGSSDSJMHZDMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c25-29(26,23-13-4-1-5-14-23)21-10-8-18(9-11-21)16-22-30(27,28)24-15-12-19-6-2-3-7-20(19)17-24/h2-3,6-11,22H,1,4-5,12-17H2.
What are the key properties of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 449.60 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 55542982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).