N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide

C54H66N2O8S2 — CID 161310373

IUPACN-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCC(=O)C2C3CC4CC(C3)CC2C4)c2ccccc2)cc1.COc1ccc(S(=O)(=O)N(CCCC(=O)C2C3CC4CC(C3)CC2C4)c2ccccc2)cc1
InChIInChI=1S/2C27H33NO4S/c2*1-32-24-9-11-25(12-10-24)33(30,31)28(23-6-3-2-4-7-23)13-5-8-26(29)27-21-15-19-14-20(17-21)18-22(27)16-19/h2*2-4,6-7,9-12,19-22,27H,5,8,13-18H2,1H3
InChIKeyVIUNMEFPMQFUBX-UHFFFAOYSA-N
MW935.26 g/mol
LogP10.62
Rot. Bonds18

About N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide

N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide (PubChem CID 161310373) has the molecular formula C54H66N2O8S2 and a molecular weight of 935.26 g/mol. Its IUPAC name is N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
PubChem CID161310373
Molecular FormulaC54H66N2O8S2
Molecular Weight935.26 g/mol
Exact Mass934.43
IUPAC NameN-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCC(=O)C2C3CC4CC(C3)CC2C4)c2ccccc2)cc1.COc1ccc(S(=O)(=O)N(CCCC(=O)C2C3CC4CC(C3)CC2C4)c2ccccc2)cc1
InChIInChI=1S/2C27H33NO4S/c2*1-32-24-9-11-25(12-10-24)33(30,31)28(23-6-3-2-4-7-23)13-5-8-26(29)27-21-15-19-14-20(17-21)18-22(27)16-19/h2*2-4,6-7,9-12,19-22,27H,5,8,13-18H2,1H3
InChIKeyVIUNMEFPMQFUBX-UHFFFAOYSA-N
XLogP10.62
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.26
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-cyclobutyl-4-oxobutyl)-4-methoxy-N-phenylbenzenesulfonamide
CID 139532553
N-butyl-N-(4-methoxyphenyl)benzenesulfonamide
CID 35766210
N-[(2S)-2-hydroxypropyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 94818649
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
CID 50891498
N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126414848
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 1138674
N-cyclohexyl-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1100054
N-(4-methoxyphenyl)-N-(2-phenoxyethyl)benzenesulfonamide
CID 4793747
N-(4-chlorophenyl)-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1099949
4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 50891341
N-(1-adamantyl)-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3920584
N-(2,5-dimethoxyphenyl)-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1098083

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
The IUPAC name of N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide (CID 161310373) is N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCCC(=O)C2C3CC4CC(C3)CC2C4)c2ccccc2)cc1.COc1ccc(S(=O)(=O)N(CCCC(=O)C2C3CC4CC(C3)CC2C4)c2ccccc2)cc1.
What is the InChIKey of N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
The InChIKey is VIUNMEFPMQFUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H33NO4S/c2*1-32-24-9-11-25(12-10-24)33(30,31)28(23-6-3-2-4-7-23)13-5-8-26(29)27-21-15-19-14-20(17-21)18-22(27)16-19/h2*2-4,6-7,9-12,19-22,27H,5,8,13-18H2,1H3.
What are the key properties of N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide?
N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide has a molecular weight of 935.26 g/mol, XLogP of 10.62, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)-4-oxobutyl]-4-methoxy-N-phenylbenzenesulfonamide is sourced from PubChem (CID 161310373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).