N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide

C31H41N3O3S — CID 10007341

IUPACN-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
SMILESCOc1ccc2c(c1)CC(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIInChI=1S/C31H41N3O3S/c1-37-29-13-12-26-8-4-6-25(20-28(26)21-29)23-32-22-24-14-17-34(18-15-24)19-16-33-38(35,36)31-11-5-9-27-7-2-3-10-30(27)31/h2-3,5,7,9-13,21,24-25,32-33H,4,6,8,14-20,22-23H2,1H3
InChIKeyITJLZSOZZWEOJL-UHFFFAOYSA-N
MW535.75 g/mol
LogP4.62
Rot. Bonds10

About N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide

N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide (PubChem CID 10007341) has the molecular formula C31H41N3O3S and a molecular weight of 535.75 g/mol. Its IUPAC name is N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
PubChem CID10007341
Molecular FormulaC31H41N3O3S
Molecular Weight535.75 g/mol
Exact Mass535.29
IUPAC NameN-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
SMILESCOc1ccc2c(c1)CC(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIInChI=1S/C31H41N3O3S/c1-37-29-13-12-26-8-4-6-25(20-28(26)21-29)23-32-22-24-14-17-34(18-15-24)19-16-33-38(35,36)31-11-5-9-27-7-2-3-10-30(27)31/h2-3,5,7,9-13,21,24-25,32-33H,4,6,8,14-20,22-23H2,1H3
InChIKeyITJLZSOZZWEOJL-UHFFFAOYSA-N
XLogP4.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.75
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide with MolForge

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Related Compounds

N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
CID 10030142
1-[(6-Methoxy-2-naphthyl)sulfonyl]-4-methylpiperazine
CID 775829
Naphthalene-2-sulfonic acid {4-[(1-benzyl-6-methoxy-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-amide
CID 23283666
N-[2-[4-[[(1-hydroxy-6-methoxy-2,3-dihydroinden-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
CID 44379411
4-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)naphthalene-1-sulfonamide
CID 1274107
1-(4-Methoxynaphthalen-1-yl)sulfonyl-4-methylpiperazine
CID 846975
4-methoxy-N-(2-morpholinoethyl)naphthalene-1-sulfonamide
CID 2295169
N-ethyl-N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]naphthalene-1-sulfonamide
CID 10365873
N-[3-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]naphthalene-1-sulfonamide
CID 11475386
N-[2-[4-[[(2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
CID 44377440
N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
CID 44377450
N-[2-[4-[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
CID 44377452

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide (CID 10007341) is N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide is COc1ccc2c(c1)CC(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2.
What is the InChIKey of N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide?
The InChIKey is ITJLZSOZZWEOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3S/c1-37-29-13-12-26-8-4-6-25(20-28(26)21-29)23-32-22-24-14-17-34(18-15-24)19-16-33-38(35,36)31-11-5-9-27-7-2-3-10-30(27)31/h2-3,5,7,9-13,21,24-25,32-33H,4,6,8,14-20,22-23H2,1H3.
What are the key properties of N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide?
N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide has a molecular weight of 535.75 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 10007341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).