3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide

C19H20ClN3O4S3 — CID 168581948

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C19H20ClN3O4S3/c1-13-4-6-15(7-5-13)29(24,25)18-9-8-16(30(26,27)23(2)3)10-17(18)21-11-14-12-22-19(20)28-14/h4-10,12,21H,11H2,1-3H3
InChIKeyAVSAGQYKWAFBPF-UHFFFAOYSA-N
MW486.04 g/mol
LogP3.80
Rot. Bonds7

About 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide

3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 168581948) has the molecular formula C19H20ClN3O4S3 and a molecular weight of 486.04 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID168581948
Molecular FormulaC19H20ClN3O4S3
Molecular Weight486.04 g/mol
Exact Mass485.03
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C19H20ClN3O4S3/c1-13-4-6-15(7-5-13)29(24,25)18-9-8-16(30(26,27)23(2)3)10-17(18)21-11-14-12-22-19(20)28-14/h4-10,12,21H,11H2,1-3H3
InChIKeyAVSAGQYKWAFBPF-UHFFFAOYSA-N
XLogP3.80
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 168579937
N,N,3,4-tetramethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
CID 71998043
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile
CID 168584120
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 75434080
N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide
CID 168582182
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline
CID 168581890
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline
CID 168581114
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 169345506
1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone
CID 168581407
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline
CID 168583294

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 168581948) is 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2NCc2cnc(Cl)s2)cc1.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is AVSAGQYKWAFBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S3/c1-13-4-6-15(7-5-13)29(24,25)18-9-8-16(30(26,27)23(2)3)10-17(18)21-11-14-12-22-19(20)28-14/h4-10,12,21H,11H2,1-3H3.
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 486.04 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 168581948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).