3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide

C17H21ClN4O3S2 — CID 6918651

IUPAC3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1
InChIInChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)
InChIKeyYDPRNGAPPNPYQQ-UHFFFAOYSA-N
MW428.97 g/mol
LogP2.22
Rot. Bonds5

About 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide

3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 6918651) has the molecular formula C17H21ClN4O3S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID6918651
Molecular FormulaC17H21ClN4O3S2
Molecular Weight428.97 g/mol
Exact Mass428.07
IUPAC Name3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1
InChIInChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)
InChIKeyYDPRNGAPPNPYQQ-UHFFFAOYSA-N
XLogP2.22
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Bvt-3498
CID 76849181
BVT 2733 hydrochloride
CID 6918650
2-(2-(3-chloro-2-methylphenylsulfonamido)thiazol-4-yl)-N,N-diethylacetamide
CID 6918663
3-chloro-2-methyl-N-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 168291771
3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 155567113
4-chloro-N-(4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide
CID 16827144
1-(2-(2-(4-Methylphenylsulfonamido)thiazol-4-yl)acetyl)piperidine-4-carboxamide
CID 16827166
5-(2-ethyl-5,8-dioxo-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(4-methoxybenzyl)-2-methylbenzenesulfonamide
CID 46390107
N-[(2-{1-[(3-chloro-2-methylphenyl)sulfonyl]piperidin-3-yl}-1,3-thiazol-4-yl)methyl]acetamide
CID 53149469
Fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate
CID 68716481
3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87546271
[(3-Chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate
CID 87546273

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 6918651) is 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1.
What is the InChIKey of 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is YDPRNGAPPNPYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20).
What are the key properties of 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 428.97 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 6918651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).