N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide

C29H37N3O4S — CID 25072282

IUPACN,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(CN2CCOCCNCCOCC2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H37N3O4S/c33-37(34,32(24-26-7-3-1-4-8-26)25-27-9-5-2-6-10-27)29-13-11-28(12-14-29)23-31-17-21-35-19-15-30-16-20-36-22-18-31/h1-14,30H,15-25H2
InChIKeyAXMXMCBALVNYLN-UHFFFAOYSA-N
MW523.70 g/mol
LogP3.52
Rot. Bonds8

About N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide

N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide (PubChem CID 25072282) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide
PubChem CID25072282
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC NameN,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(CN2CCOCCNCCOCC2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H37N3O4S/c33-37(34,32(24-26-7-3-1-4-8-26)25-27-9-5-2-6-10-27)29-13-11-28(12-14-29)23-31-17-21-35-19-15-30-16-20-36-22-18-31/h1-14,30H,15-25H2
InChIKeyAXMXMCBALVNYLN-UHFFFAOYSA-N
XLogP3.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide (CID 25072282) is N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide is O=S(=O)(c1ccc(CN2CCOCCNCCOCC2)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide?
The InChIKey is AXMXMCBALVNYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c33-37(34,32(24-26-7-3-1-4-8-26)25-27-9-5-2-6-10-27)29-13-11-28(12-14-29)23-31-17-21-35-19-15-30-16-20-36-22-18-31/h1-14,30H,15-25H2.
What are the key properties of N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide?
N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide has a molecular weight of 523.70 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-(1,7-dioxa-4,10-diazacyclododec-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 25072282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).