N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide

C21H21ClN2O3S2 — CID 46009788

IUPACN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2csc(COc3ccc(Cl)cc3)n2)C2CC2)cc1
InChIInChI=1S/C21H21ClN2O3S2/c1-15-2-10-20(11-3-15)29(25,26)24(18-6-7-18)12-17-14-28-21(23-17)13-27-19-8-4-16(22)5-9-19/h2-5,8-11,14,18H,6-7,12-13H2,1H3
InChIKeyPQLCPYPGWRNAPJ-UHFFFAOYSA-N
MW449.00 g/mol
LogP5.04
Rot. Bonds8

About N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide

N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide (PubChem CID 46009788) has the molecular formula C21H21ClN2O3S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide
PubChem CID46009788
Molecular FormulaC21H21ClN2O3S2
Molecular Weight449.00 g/mol
Exact Mass448.07
IUPAC NameN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2csc(COc3ccc(Cl)cc3)n2)C2CC2)cc1
InChIInChI=1S/C21H21ClN2O3S2/c1-15-2-10-20(11-3-15)29(25,26)24(18-6-7-18)12-17-14-28-21(23-17)13-27-19-8-4-16(22)5-9-19/h2-5,8-11,14,18H,6-7,12-13H2,1H3
InChIKeyPQLCPYPGWRNAPJ-UHFFFAOYSA-N
XLogP5.04
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.00
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-cyclopropyl-4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
CID 42682590
N-[(2S)-butan-2-yl]-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 93166030
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 42682586
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropylpropanamide
CID 46008391
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 46009783
1-cyclopropyl-3-ethyl-1-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 24714685
N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 42682545
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
4-chloro-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110715910
4-chloro-N-cyclopropyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008779
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55978922
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 55478764

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide?
The IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide (CID 46009788) is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2csc(COc3ccc(Cl)cc3)n2)C2CC2)cc1.
What is the InChIKey of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide?
The InChIKey is PQLCPYPGWRNAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S2/c1-15-2-10-20(11-3-15)29(25,26)24(18-6-7-18)12-17-14-28-21(23-17)13-27-19-8-4-16(22)5-9-19/h2-5,8-11,14,18H,6-7,12-13H2,1H3.
What are the key properties of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide?
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide has a molecular weight of 449.00 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-cyclopropyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 46009788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).