N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C26H45N3O4S — CID 58116444

IUPACN-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CC2CCC(NCCCCN(C)C)CC2)c(C)c1
InChIInChI=1S/C26H45N3O4S/c1-20-17-25(33-6)18-21(2)26(20)34(31,32)29(5)16-13-24(30)19-22-9-11-23(12-10-22)27-14-7-8-15-28(3)4/h17-18,22-23,27H,7-16,19H2,1-6H3
InChIKeyGFXQITRHHZYNOJ-UHFFFAOYSA-N
MW495.73 g/mol
LogP3.77
Rot. Bonds14

About N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 58116444) has the molecular formula C26H45N3O4S and a molecular weight of 495.73 g/mol. Its IUPAC name is N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID58116444
Molecular FormulaC26H45N3O4S
Molecular Weight495.73 g/mol
Exact Mass495.31
IUPAC NameN-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CC2CCC(NCCCCN(C)C)CC2)c(C)c1
InChIInChI=1S/C26H45N3O4S/c1-20-17-25(33-6)18-21(2)26(20)34(31,32)29(5)16-13-24(30)19-22-9-11-23(12-10-22)27-14-7-8-15-28(3)4/h17-18,22-23,27H,7-16,19H2,1-6H3
InChIKeyGFXQITRHHZYNOJ-UHFFFAOYSA-N
XLogP3.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.73
LogP ≤ 53.77
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 N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 58116444) is N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)CC2CCC(NCCCCN(C)C)CC2)c(C)c1.
What is the InChIKey of N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is GFXQITRHHZYNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O4S/c1-20-17-25(33-6)18-21(2)26(20)34(31,32)29(5)16-13-24(30)19-22-9-11-23(12-10-22)27-14-7-8-15-28(3)4/h17-18,22-23,27H,7-16,19H2,1-6H3.
What are the key properties of N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 495.73 g/mol, XLogP of 3.77, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 58116444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).