2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide

C19H22ClN3O3S2 — CID 24611843

IUPAC2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CCCCC2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C19H22ClN3O3S2/c20-15-9-8-13(28(25,26)23-10-4-5-11-23)12-14(15)18(24)22-19-21-16-6-2-1-3-7-17(16)27-19/h8-9,12H,1-7,10-11H2,(H,21,22,24)
InChIKeyPAGYKKHGLFKQHH-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.10
Rot. Bonds4

About 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide

2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide (PubChem CID 24611843) has the molecular formula C19H22ClN3O3S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
PubChem CID24611843
Molecular FormulaC19H22ClN3O3S2
Molecular Weight439.99 g/mol
Exact Mass439.08
IUPAC Name2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CCCCC2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C19H22ClN3O3S2/c20-15-9-8-13(28(25,26)23-10-4-5-11-23)12-14(15)18(24)22-19-21-16-6-2-1-3-7-17(16)27-19/h8-9,12H,1-7,10-11H2,(H,21,22,24)
InChIKeyPAGYKKHGLFKQHH-UHFFFAOYSA-N
XLogP4.10
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-piperidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 55507349
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 9438598
2-chloro-5-(2-methoxyethylsulfamoyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 42334605
5-(dimethylsulfamoyl)-2-piperidin-1-yl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 24603990
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 8762849
ethyl 2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266863
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60572157
2-chloro-N-(4-propan-2-yl-1,3-thiazol-2-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24575395
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829196
2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2174228
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3882451
2-chloro-N-(4-methyl-1,2,4-triazol-3-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 75523542

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The IUPAC name of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide (CID 24611843) is 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide.
What is the SMILES notation for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The canonical SMILES for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide is O=C(Nc1nc2c(s1)CCCCC2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
The InChIKey is PAGYKKHGLFKQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S2/c20-15-9-8-13(28(25,26)23-10-4-5-11-23)12-14(15)18(24)22-19-21-16-6-2-1-3-7-17(16)27-19/h8-9,12H,1-7,10-11H2,(H,21,22,24).
What are the key properties of 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide?
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide has a molecular weight of 439.99 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-pyrrolidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide is sourced from PubChem (CID 24611843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).