N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide

C29H31N3O2S2 — CID 139217192

IUPACN,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(-c2cnc(NC3CCCCC3)s2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H31N3O2S2/c33-36(34,32(21-23-10-4-1-5-11-23)22-24-12-6-2-7-13-24)27-18-16-25(17-19-27)28-20-30-29(35-28)31-26-14-8-3-9-15-26/h1-2,4-7,10-13,16-20,26H,3,8-9,14-15,21-22H2,(H,30,31)
InChIKeyWXTCWGPPDMCFBB-UHFFFAOYSA-N
MW517.72 g/mol
LogP6.95
Rot. Bonds9

About N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide

N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 139217192) has the molecular formula C29H31N3O2S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID139217192
Molecular FormulaC29H31N3O2S2
Molecular Weight517.72 g/mol
Exact Mass517.19
IUPAC NameN,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(-c2cnc(NC3CCCCC3)s2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H31N3O2S2/c33-36(34,32(21-23-10-4-1-5-11-23)22-24-12-6-2-7-13-24)27-18-16-25(17-19-27)28-20-30-29(35-28)31-26-14-8-3-9-15-26/h1-2,4-7,10-13,16-20,26H,3,8-9,14-15,21-22H2,(H,30,31)
InChIKeyWXTCWGPPDMCFBB-UHFFFAOYSA-N
XLogP6.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide (CID 139217192) is N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide is O=S(=O)(c1ccc(-c2cnc(NC3CCCCC3)s2)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is WXTCWGPPDMCFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S2/c33-36(34,32(21-23-10-4-1-5-11-23)22-24-12-6-2-7-13-24)27-18-16-25(17-19-27)28-20-30-29(35-28)31-26-14-8-3-9-15-26/h1-2,4-7,10-13,16-20,26H,3,8-9,14-15,21-22H2,(H,30,31).
What are the key properties of N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide?
N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 517.72 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[2-(cyclohexylamino)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 139217192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).