4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide

C39H44N2O7S — CID 132558307

IUPAC4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc3ccc(-c4ccc5cccc(N6CCOCCOCCOCCOCCOCC6)c5c4)cc23)cc1
InChIInChI=1S/C39H44N2O7S/c1-30-8-14-35(15-9-30)49(42,43)40-38-6-2-4-31-10-12-33(28-36(31)38)34-13-11-32-5-3-7-39(37(32)29-34)41-16-18-44-20-22-46-24-26-48-27-25-47-23-21-45-19-17-41/h2-15,28-29,40H,16-27H2,1H3
InChIKeyVRJBXOVKJVEQMR-UHFFFAOYSA-N
MW684.85 g/mol
LogP6.67
Rot. Bonds5

About 4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide

4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide (PubChem CID 132558307) has the molecular formula C39H44N2O7S and a molecular weight of 684.85 g/mol. Its IUPAC name is 4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide
PubChem CID132558307
Molecular FormulaC39H44N2O7S
Molecular Weight684.85 g/mol
Exact Mass684.29
IUPAC Name4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc3ccc(-c4ccc5cccc(N6CCOCCOCCOCCOCCOCC6)c5c4)cc23)cc1
InChIInChI=1S/C39H44N2O7S/c1-30-8-14-35(15-9-30)49(42,43)40-38-6-2-4-31-10-12-33(28-36(31)38)34-13-11-32-5-3-7-39(37(32)29-34)41-16-18-44-20-22-46-24-26-48-27-25-47-23-21-45-19-17-41/h2-15,28-29,40H,16-27H2,1H3
InChIKeyVRJBXOVKJVEQMR-UHFFFAOYSA-N
XLogP6.67
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-fluoro-2-morpholin-4-ylphenyl)-4-methylbenzenesulfonamide
CID 113092748
N-(1,3-dimethyl-6-morpholin-4-yl-2-oxobenzimidazol-5-yl)-4-methylbenzenesulfonamide
CID 15990108
4-ethyl-N-(7-methylnaphthalen-1-yl)benzenesulfonamide
CID 121419270
4-methyl-N-[(2-morpholin-4-ylphenyl)methyl]benzenesulfonamide
CID 47075386
N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2444334
3,5-difluoro-N-(2-morpholin-4-ylphenyl)benzenesulfonamide
CID 17442409
N-(2-methyl-5-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362516
N-[2-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169371936
N-(5-methoxy-4-morpholin-4-yl-2-pyridinyl)-4-methylbenzenesulfonamide
CID 172600600
3-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylphenyl)propanamide
CID 9431656
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)benzenesulfonamide
CID 2747437
4-N,4-N-dimethyl-1-N-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]benzene-1,4-disulfonamide
CID 165388902

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide (CID 132558307) is 4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc3ccc(-c4ccc5cccc(N6CCOCCOCCOCCOCCOCC6)c5c4)cc23)cc1.
What is the InChIKey of 4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide?
The InChIKey is VRJBXOVKJVEQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O7S/c1-30-8-14-35(15-9-30)49(42,43)40-38-6-2-4-31-10-12-33(28-36(31)38)34-13-11-32-5-3-7-39(37(32)29-34)41-16-18-44-20-22-46-24-26-48-27-25-47-23-21-45-19-17-41/h2-15,28-29,40H,16-27H2,1H3.
What are the key properties of 4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide?
4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide has a molecular weight of 684.85 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[7-[8-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)naphthalen-2-yl]naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 132558307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).