5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide

C27H36N4O3S — CID 6604000

IUPAC5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide
SMILESCOc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIInChI=1S/C27H36N4O3S/c1-29(2)24-13-8-11-23-22(24)10-9-15-27(23)35(32,33)28-16-6-7-17-30-18-20-31(21-19-30)25-12-4-5-14-26(25)34-3/h4-5,8-15,28H,6-7,16-21H2,1-3H3
InChIKeyGZQHTWYWDSMEAW-UHFFFAOYSA-N
MW496.68 g/mol
LogP3.80
Rot. Bonds10

About 5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide (PubChem CID 6604000) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide
PubChem CID6604000
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC Name5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide
SMILESCOc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIInChI=1S/C27H36N4O3S/c1-29(2)24-13-8-11-23-22(24)10-9-15-27(23)35(32,33)28-16-6-7-17-30-18-20-31(21-19-30)25-12-4-5-14-26(25)34-3/h4-5,8-15,28H,6-7,16-21H2,1-3H3
InChIKeyGZQHTWYWDSMEAW-UHFFFAOYSA-N
XLogP3.80
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide (CID 6604000) is 5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide is COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1.
What is the InChIKey of 5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide?
The InChIKey is GZQHTWYWDSMEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-29(2)24-13-8-11-23-22(24)10-9-15-27(23)35(32,33)28-16-6-7-17-30-18-20-31(21-19-30)25-12-4-5-14-26(25)34-3/h4-5,8-15,28H,6-7,16-21H2,1-3H3.
What are the key properties of 5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide?
5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide has a molecular weight of 496.68 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 6604000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).