N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide

C19H20ClN5O4S2 — CID 20934200

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
SMILESCN(CC(=O)Nc1nc2ccc(Cl)cc2s1)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C19H20ClN5O4S2/c1-24(11-17(26)23-19-22-14-5-4-12(20)8-16(14)30-19)31(28,29)13-9-15(21-10-13)18(27)25-6-2-3-7-25/h4-5,8-10,21H,2-3,6-7,11H2,1H3,(H,22,23,26)
InChIKeyBRKYCCLGDOEVAM-UHFFFAOYSA-N
MW481.99 g/mol
LogP2.77
Rot. Bonds6

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide (PubChem CID 20934200) has the molecular formula C19H20ClN5O4S2 and a molecular weight of 481.99 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
PubChem CID20934200
Molecular FormulaC19H20ClN5O4S2
Molecular Weight481.99 g/mol
Exact Mass481.06
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
SMILESCN(CC(=O)Nc1nc2ccc(Cl)cc2s1)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C19H20ClN5O4S2/c1-24(11-17(26)23-19-22-14-5-4-12(20)8-16(14)30-19)31(28,29)13-9-15(21-10-13)18(27)25-6-2-3-7-25/h4-5,8-10,21H,2-3,6-7,11H2,1H3,(H,22,23,26)
InChIKeyBRKYCCLGDOEVAM-UHFFFAOYSA-N
XLogP2.77
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 53079098
N-(3-methylphenyl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 53079075
2-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl-methylamino]-N-(3-bromophenyl)acetamide
CID 53079146
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide
CID 20969685
N-cyclohexyl-2-[methyl-[[5-(4-methylpiperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide
CID 53079100
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 31287787
2-[benzenesulfonyl(methyl)amino]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2219880
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 35769890
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543712
2-(benzenesulfonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 7544410
N-(6-chloro-1,3-benzothiazol-2-yl)-2-piperazin-1-ylacetamide
CID 43130620
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 24651611

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide (CID 20934200) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide is CN(CC(=O)Nc1nc2ccc(Cl)cc2s1)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide?
The InChIKey is BRKYCCLGDOEVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4S2/c1-24(11-17(26)23-19-22-14-5-4-12(20)8-16(14)30-19)31(28,29)13-9-15(21-10-13)18(27)25-6-2-3-7-25/h4-5,8-10,21H,2-3,6-7,11H2,1H3,(H,22,23,26).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide has a molecular weight of 481.99 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[methyl-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]amino]acetamide is sourced from PubChem (CID 20934200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).