3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

C22H26BrN5O3S2 — CID 71472129

IUPAC3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc(N3CCNCC3)c(Br)c2)cs1
InChIInChI=1S/C22H26BrN5O3S2/c1-14(2)31-21-6-4-16(33(24,29)30)12-18(21)26-22-27-19(13-32-22)15-3-5-20(17(23)11-15)28-9-7-25-8-10-28/h3-6,11-14,25H,7-10H2,1-2H3,(H,26,27)(H2,24,29,30)
InChIKeyDIPBOTRBXYYTBM-UHFFFAOYSA-N
MW552.52 g/mol
LogP4.16
Rot. Bonds7

About 3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 71472129) has the molecular formula C22H26BrN5O3S2 and a molecular weight of 552.52 g/mol. Its IUPAC name is 3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
PubChem CID71472129
Molecular FormulaC22H26BrN5O3S2
Molecular Weight552.52 g/mol
Exact Mass551.07
IUPAC Name3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc(N3CCNCC3)c(Br)c2)cs1
InChIInChI=1S/C22H26BrN5O3S2/c1-14(2)31-21-6-4-16(33(24,29)30)12-18(21)26-22-27-19(13-32-22)15-3-5-20(17(23)11-15)28-9-7-25-8-10-28/h3-6,11-14,25H,7-10H2,1-2H3,(H,26,27)(H2,24,29,30)
InChIKeyDIPBOTRBXYYTBM-UHFFFAOYSA-N
XLogP4.16
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-propan-2-yloxy-3-[[4-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 71472335
3-[[4-(2,3-dimethylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 87941676
3-[[4-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 71472280
3-[[4-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 71471655
3-[[4-[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 87941720
tert-butyl 4-[5-[2-(2-propan-2-yloxy-5-sulfamoylanilino)-1,3-thiazol-4-yl]-2-pyridinyl]piperidine-1-carboxylate
CID 86665633
4-propan-2-yloxy-3-[[4-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide
CID 71472276
3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 87944560
4-[6-(3-methoxyprop-1-enyl)-3-pyridinyl]-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-1,3-thiazol-2-amine
CID 123457727
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-ethoxybenzenesulfonamide;hydrochloride
CID 87942068
4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 2928782
3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 71472588

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (CID 71472129) is 3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc(N3CCNCC3)c(Br)c2)cs1.
What is the InChIKey of 3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is DIPBOTRBXYYTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O3S2/c1-14(2)31-21-6-4-16(33(24,29)30)12-18(21)26-22-27-19(13-32-22)15-3-5-20(17(23)11-15)28-9-7-25-8-10-28/h3-6,11-14,25H,7-10H2,1-2H3,(H,26,27)(H2,24,29,30).
What are the key properties of 3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 552.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 71472129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).