4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C25H29ClN2O5S2 — CID 67369714

IUPAC4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(CN(CC2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)ccc1OCCc1scnc1C
InChIInChI=1S/C25H29ClN2O5S2/c1-18-25(34-17-27-18)11-13-33-23-10-5-19(14-24(23)31-2)15-28(16-21-4-3-12-32-21)35(29,30)22-8-6-20(26)7-9-22/h5-10,14,17,21H,3-4,11-13,15-16H2,1-2H3
InChIKeyXKCMKUKYXKTWRL-UHFFFAOYSA-N
MW537.10 g/mol
LogP5.10
Rot. Bonds11

About 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 67369714) has the molecular formula C25H29ClN2O5S2 and a molecular weight of 537.10 g/mol. Its IUPAC name is 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID67369714
Molecular FormulaC25H29ClN2O5S2
Molecular Weight537.10 g/mol
Exact Mass536.12
IUPAC Name4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(CN(CC2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)ccc1OCCc1scnc1C
InChIInChI=1S/C25H29ClN2O5S2/c1-18-25(34-17-27-18)11-13-33-23-10-5-19(14-24(23)31-2)15-28(16-21-4-3-12-32-21)35(29,30)22-8-6-20(26)7-9-22/h5-10,14,17,21H,3-4,11-13,15-16H2,1-2H3
InChIKeyXKCMKUKYXKTWRL-UHFFFAOYSA-N
XLogP5.10
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455131
2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4618963
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
3,4-difluoro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455042
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189852
N-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98288948
N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51725760
4-ethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 55386619
4-methoxy-3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 112823045
2-[(4-bromophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4552969
4-chloro-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3186058

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 67369714) is 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is COc1cc(CN(CC2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)ccc1OCCc1scnc1C.
What is the InChIKey of 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is XKCMKUKYXKTWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5S2/c1-18-25(34-17-27-18)11-13-33-23-10-5-19(14-24(23)31-2)15-28(16-21-4-3-12-32-21)35(29,30)22-8-6-20(26)7-9-22/h5-10,14,17,21H,3-4,11-13,15-16H2,1-2H3.
What are the key properties of 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 537.10 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 67369714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).