N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide

C22H18ClN5O3S2 — CID 59456021

IUPACN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C#N)cccc32)c1
InChIInChI=1S/C22H18ClN5O3S2/c1-14(29)25-12-15-4-2-5-16(10-15)13-28-18-7-3-6-17(11-24)21(18)22(26-28)27-33(30,31)20-9-8-19(23)32-20/h2-10H,12-13H2,1H3,(H,25,29)(H,26,27)
InChIKeyKBOCYTFLGYCMMS-UHFFFAOYSA-N
MW500.01 g/mol
LogP4.11
Rot. Bonds7

About N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide

N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide (PubChem CID 59456021) has the molecular formula C22H18ClN5O3S2 and a molecular weight of 500.01 g/mol. Its IUPAC name is N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide
PubChem CID59456021
Molecular FormulaC22H18ClN5O3S2
Molecular Weight500.01 g/mol
Exact Mass499.05
IUPAC NameN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C#N)cccc32)c1
InChIInChI=1S/C22H18ClN5O3S2/c1-14(29)25-12-15-4-2-5-16(10-15)13-28-18-7-3-6-17(11-24)21(18)22(26-28)27-33(30,31)20-9-8-19(23)32-20/h2-10H,12-13H2,1H3,(H,25,29)(H,26,27)
InChIKeyKBOCYTFLGYCMMS-UHFFFAOYSA-N
XLogP4.11
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.01
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide with MolForge

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Related Compounds

N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456023
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-ethylindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)acetamide
CID 70852901
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 66664381
2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456070
3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59456094
(2S)-2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]propanamide
CID 59456032
(2S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-(methylamino)propanamide
CID 59456106
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 59456108
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxetane-2-carboxamide
CID 71583489
(2R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]azetidine-2-carboxamide
CID 59456087
ethyl 4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate
CID 56847221
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid
CID 66619782

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide (CID 59456021) is N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C#N)cccc32)c1.
What is the InChIKey of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide?
The InChIKey is KBOCYTFLGYCMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3S2/c1-14(29)25-12-15-4-2-5-16(10-15)13-28-18-7-3-6-17(11-24)21(18)22(26-28)27-33(30,31)20-9-8-19(23)32-20/h2-10H,12-13H2,1H3,(H,25,29)(H,26,27).
What are the key properties of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide?
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide has a molecular weight of 500.01 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 59456021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).