N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide

C25H36N2O6S2 — CID 51359556

IUPACN-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(cccc2N(C)S(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C25H36N2O6S2/c1-5-7-16-27-18-21(19-32-17-8-6-2)33-24-11-9-10-23(25(24)35(27,30)31)26(4)34(28,29)22-14-12-20(3)13-15-22/h9-15,21H,5-8,16-19H2,1-4H3
InChIKeyUYFRMJLMMXTULQ-UHFFFAOYSA-N
MW524.71 g/mol
LogP4.19
Rot. Bonds11

About N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide

N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 51359556) has the molecular formula C25H36N2O6S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID51359556
Molecular FormulaC25H36N2O6S2
Molecular Weight524.71 g/mol
Exact Mass524.20
IUPAC NameN-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(cccc2N(C)S(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C25H36N2O6S2/c1-5-7-16-27-18-21(19-32-17-8-6-2)33-24-11-9-10-23(25(24)35(27,30)31)26(4)34(28,29)22-14-12-20(3)13-15-22/h9-15,21H,5-8,16-19H2,1-4H3
InChIKeyUYFRMJLMMXTULQ-UHFFFAOYSA-N
XLogP4.19
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 54.19
H-Bond Donors ≤ 50
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-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide (CID 51359556) is N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide is CCCCOCC1CN(CCCC)S(=O)(=O)c2c(cccc2N(C)S(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is UYFRMJLMMXTULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O6S2/c1-5-7-16-27-18-21(19-32-17-8-6-2)33-24-11-9-10-23(25(24)35(27,30)31)26(4)34(28,29)22-14-12-20(3)13-15-22/h9-15,21H,5-8,16-19H2,1-4H3.
What are the key properties of N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide?
N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 524.71 g/mol, XLogP of 4.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 51359556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).