N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide

C19H27N3O3S2 — CID 11963499

IUPACN-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCNC(=O)CCS)cccc12
InChIInChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)
InChIKeyXPCVYJATJSZGJU-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.40
Rot. Bonds10

About N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide

N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide (PubChem CID 11963499) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide
PubChem CID11963499
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC NameN-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCNC(=O)CCS)cccc12
InChIInChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)
InChIKeyXPCVYJATJSZGJU-UHFFFAOYSA-N
XLogP2.40
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide?
The IUPAC name of N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide (CID 11963499) is N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide is CN(C)c1cccc2c(S(=O)(=O)NCCCCNC(=O)CCS)cccc12.
What is the InChIKey of N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide?
The InChIKey is XPCVYJATJSZGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23).
What are the key properties of N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide?
N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide has a molecular weight of 409.58 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]-3-sulfanylpropanamide is sourced from PubChem (CID 11963499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).