N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide

C19H18BrCl2N3O2S2 — CID 2852816

IUPACN-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.O=S(=O)(c1ccc(-c2csc(Nc3ccc(Cl)c(Cl)c3)n2)cc1)N1CCCC1
InChIInChI=1S/C19H17Cl2N3O2S2.BrH/c20-16-8-5-14(11-17(16)21)22-19-23-18(12-27-19)13-3-6-15(7-4-13)28(25,26)24-9-1-2-10-24;/h3-8,11-12H,1-2,9-10H2,(H,22,23);1H
InChIKeyZYDALGOYTZXVLJ-UHFFFAOYSA-N
MW535.32 g/mol
LogP6.22
Rot. Bonds5

About N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide

N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide (PubChem CID 2852816) has the molecular formula C19H18BrCl2N3O2S2 and a molecular weight of 535.32 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
PubChem CID2852816
Molecular FormulaC19H18BrCl2N3O2S2
Molecular Weight535.32 g/mol
Exact Mass532.94
IUPAC NameN-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.O=S(=O)(c1ccc(-c2csc(Nc3ccc(Cl)c(Cl)c3)n2)cc1)N1CCCC1
InChIInChI=1S/C19H17Cl2N3O2S2.BrH/c20-16-8-5-14(11-17(16)21)22-19-23-18(12-27-19)13-3-6-15(7-4-13)28(25,26)24-9-1-2-10-24;/h3-8,11-12H,1-2,9-10H2,(H,22,23);1H
InChIKeyZYDALGOYTZXVLJ-UHFFFAOYSA-N
XLogP6.22
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.32
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dichlorophenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 163342619
N-(3,5-dimethylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 17389324
N-(3,5-dimethylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 1118677
N-(3,4-dimethylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2837328
N-propyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 8962774
N-prop-2-enyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 8961871
N-[4-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]phenyl]cyclopropanecarboxamide
CID 3880487
4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4501031
4-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole
CID 5121122
2-(4-chlorophenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 1033169
N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide
CID 18848621
ethane;molecular hydrogen;N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 144915932

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide (CID 2852816) is N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide is Br.O=S(=O)(c1ccc(-c2csc(Nc3ccc(Cl)c(Cl)c3)n2)cc1)N1CCCC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is ZYDALGOYTZXVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S2.BrH/c20-16-8-5-14(11-17(16)21)22-19-23-18(12-27-19)13-3-6-15(7-4-13)28(25,26)24-9-1-2-10-24;/h3-8,11-12H,1-2,9-10H2,(H,22,23);1H.
What are the key properties of N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide?
N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 535.32 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 2852816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).