5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide

C41H61N5O3S — CID 53466379

IUPAC5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide
SMILESCOc1cccc2c1CCCC2CCCN1CCN(C2CCN(CCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)CC2)CC1
InChIInChI=1S/C41H61N5O3S/c1-43(2)39-19-9-18-38-36(39)16-11-21-41(38)50(47,48)42-24-6-4-5-7-25-44-27-22-34(23-28-44)46-31-29-45(30-32-46)26-12-14-33-13-8-17-37-35(33)15-10-20-40(37)49-3/h9-11,15-16,18-21,33-34,42H,4-8,12-14,17,22-32H2,1-3H3
InChIKeyONHMLBMNJKTCQP-UHFFFAOYSA-N
MW704.04 g/mol
LogP6.74
Rot. Bonds16

About 5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide (PubChem CID 53466379) has the molecular formula C41H61N5O3S and a molecular weight of 704.04 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide
PubChem CID53466379
Molecular FormulaC41H61N5O3S
Molecular Weight704.04 g/mol
Exact Mass703.45
IUPAC Name5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide
SMILESCOc1cccc2c1CCCC2CCCN1CCN(C2CCN(CCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)CC2)CC1
InChIInChI=1S/C41H61N5O3S/c1-43(2)39-19-9-18-38-36(39)16-11-21-41(38)50(47,48)42-24-6-4-5-7-25-44-27-22-34(23-28-44)46-31-29-45(30-32-46)26-12-14-33-13-8-17-37-35(33)15-10-20-40(37)49-3/h9-11,15-16,18-21,33-34,42H,4-8,12-14,17,22-32H2,1-3H3
InChIKeyONHMLBMNJKTCQP-UHFFFAOYSA-N
XLogP6.74
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.04
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide (CID 53466379) is 5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide is COc1cccc2c1CCCC2CCCN1CCN(C2CCN(CCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)CC2)CC1.
What is the InChIKey of 5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide?
The InChIKey is ONHMLBMNJKTCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N5O3S/c1-43(2)39-19-9-18-38-36(39)16-11-21-41(38)50(47,48)42-24-6-4-5-7-25-44-27-22-34(23-28-44)46-31-29-45(30-32-46)26-12-14-33-13-8-17-37-35(33)15-10-20-40(37)49-3/h9-11,15-16,18-21,33-34,42H,4-8,12-14,17,22-32H2,1-3H3.
What are the key properties of 5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide?
5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide has a molecular weight of 704.04 g/mol, XLogP of 6.74, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 53466379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).