N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide

C47H48N4O5S4 — CID 123351510

IUPACN,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2csc(C(c3ccccc3)c3cccc(CCN(CC)S(=O)(=O)c4ccc(-c5csc(Cc6ccccc6OC)n5)cc4)c3)n2)cc1
InChIInChI=1S/C47H48N4O5S4/c1-5-50(6-2)59(52,53)40-24-22-36(23-25-40)43-33-58-47(49-43)46(37-15-9-8-10-16-37)39-18-13-14-34(30-39)28-29-51(7-3)60(54,55)41-26-20-35(21-27-41)42-32-57-45(48-42)31-38-17-11-12-19-44(38)56-4/h8-27,30,32-33,46H,5-7,28-29,31H2,1-4H3
InChIKeyBOCBRQUKVZVPHC-UHFFFAOYSA-N
MW877.19 g/mol
LogP10.00
Rot. Bonds18

About N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide

N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 123351510) has the molecular formula C47H48N4O5S4 and a molecular weight of 877.19 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID123351510
Molecular FormulaC47H48N4O5S4
Molecular Weight877.19 g/mol
Exact Mass876.25
IUPAC NameN,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2csc(C(c3ccccc3)c3cccc(CCN(CC)S(=O)(=O)c4ccc(-c5csc(Cc6ccccc6OC)n5)cc4)c3)n2)cc1
InChIInChI=1S/C47H48N4O5S4/c1-5-50(6-2)59(52,53)40-24-22-36(23-25-40)43-33-58-47(49-43)46(37-15-9-8-10-16-37)39-18-13-14-34(30-39)28-29-51(7-3)60(54,55)41-26-20-35(21-27-41)42-32-57-45(48-42)31-38-17-11-12-19-44(38)56-4/h8-27,30,32-33,46H,5-7,28-29,31H2,1-4H3
InChIKeyBOCBRQUKVZVPHC-UHFFFAOYSA-N
XLogP10.00
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.19
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide with MolForge

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Related Compounds

3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 160959623
4-(3-bromophenyl)-2-[(2-methoxyphenyl)methyl]-1,3-thiazole
CID 79832018
4-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide
CID 60615860
N,N-diethyl-4-[2-(methylamino)-1,3-thiazol-4-yl]benzenesulfonamide
CID 9343639
3-(benzenesulfonyl)-N-ethyl-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 174546129
4-(diethylsulfamoyl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3385540
4-(1,3-benzothiazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 3582989
[4-(2-benzyl-1,3-thiazol-4-yl)phenyl]methanamine
CID 63152013
N,N-diethyl-4-[2-(propylamino)-1,3-thiazol-4-yl]benzenesulfonamide
CID 9343482
N-benzyl-4-bromo-N-ethyl-3-methoxybenzenesulfonamide
CID 9267358
2-[4-(3-ethyl-4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3893486
N,N-diethyl-4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)benzenesulfonamide
CID 8750581

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide (CID 123351510) is N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2csc(C(c3ccccc3)c3cccc(CCN(CC)S(=O)(=O)c4ccc(-c5csc(Cc6ccccc6OC)n5)cc4)c3)n2)cc1.
What is the InChIKey of N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is BOCBRQUKVZVPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N4O5S4/c1-5-50(6-2)59(52,53)40-24-22-36(23-25-40)43-33-58-47(49-43)46(37-15-9-8-10-16-37)39-18-13-14-34(30-39)28-29-51(7-3)60(54,55)41-26-20-35(21-27-41)42-32-57-45(48-42)31-38-17-11-12-19-44(38)56-4/h8-27,30,32-33,46H,5-7,28-29,31H2,1-4H3.
What are the key properties of N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide?
N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 877.19 g/mol, XLogP of 10.00, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-[[3-[2-[ethyl-[4-[2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]sulfonylamino]ethyl]phenyl]-phenylmethyl]-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 123351510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).