N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide

C30H39N3O4S — CID 10030142

IUPACN-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
SMILESCOc1ccc2c(c1)C(O)(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIInChI=1S/C30H39N3O4S/c1-37-26-12-11-25-8-5-15-30(34,28(25)20-26)22-31-21-23-13-17-33(18-14-23)19-16-32-38(35,36)29-10-4-7-24-6-2-3-9-27(24)29/h2-4,6-7,9-12,20,23,31-32,34H,5,8,13-19,21-22H2,1H3
InChIKeyHROMPGSHGXAFBQ-UHFFFAOYSA-N
MW537.73 g/mol
LogP3.65
Rot. Bonds10

About N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide

N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide (PubChem CID 10030142) has the molecular formula C30H39N3O4S and a molecular weight of 537.73 g/mol. Its IUPAC name is N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
PubChem CID10030142
Molecular FormulaC30H39N3O4S
Molecular Weight537.73 g/mol
Exact Mass537.27
IUPAC NameN-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
SMILESCOc1ccc2c(c1)C(O)(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIInChI=1S/C30H39N3O4S/c1-37-26-12-11-25-8-5-15-30(34,28(25)20-26)22-31-21-23-13-17-33(18-14-23)19-16-32-38(35,36)29-10-4-7-24-6-2-3-9-27(24)29/h2-4,6-7,9-12,20,23,31-32,34H,5,8,13-19,21-22H2,1H3
InChIKeyHROMPGSHGXAFBQ-UHFFFAOYSA-N
XLogP3.65
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide?
The IUPAC name of 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) is N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide is COc1ccc2c(c1)C(O)(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2.
What is the InChIKey of N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide?
The InChIKey is HROMPGSHGXAFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4S/c1-37-26-12-11-25-8-5-15-30(34,28(25)20-26)22-31-21-23-13-17-33(18-14-23)19-16-32-38(35,36)29-10-4-7-24-6-2-3-9-27(24)29/h2-4,6-7,9-12,20,23,31-32,34H,5,8,13-19,21-22H2,1H3.
What are the key properties of N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide?
N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide has a molecular weight of 537.73 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 10030142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).