tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate

C27H28ClN3O5S2 — CID 58054440

IUPACtert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate
SMILESCC(=O)c1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H28ClN3O5S2/c1-17(32)20-9-6-10-22-25(20)21(16-38(34,35)24-12-11-23(28)37-24)30-31(22)15-19-8-5-7-18(13-19)14-29-26(33)36-27(2,3)4/h5-13H,14-16H2,1-4H3,(H,29,33)
InChIKeyMXQKXSOURBQKLM-UHFFFAOYSA-N
MW574.12 g/mol
LogP6.00
Rot. Bonds8

About tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 58054440) has the molecular formula C27H28ClN3O5S2 and a molecular weight of 574.12 g/mol. Its IUPAC name is tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate
PubChem CID58054440
Molecular FormulaC27H28ClN3O5S2
Molecular Weight574.12 g/mol
Exact Mass573.12
IUPAC Nametert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate
SMILESCC(=O)c1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H28ClN3O5S2/c1-17(32)20-9-6-10-22-25(20)21(16-38(34,35)24-12-11-23(28)37-24)30-31(22)15-19-8-5-7-18(13-19)14-29-26(33)36-27(2,3)4/h5-13H,14-16H2,1-4H3,(H,29,33)
InChIKeyMXQKXSOURBQKLM-UHFFFAOYSA-N
XLogP6.00
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.12
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea
CID 162254548
N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456023
3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzamide
CID 58054547
1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one
CID 58054484
5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-3-oxopentanamide
CID 58054538
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-cyanoindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456021
tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
CID 58054402
4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide
CID 58054539
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one
CID 58054503
2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456070
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid
CID 66619782
3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59456094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate (CID 58054440) is tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate is CC(=O)c1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate?
The InChIKey is MXQKXSOURBQKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S2/c1-17(32)20-9-6-10-22-25(20)21(16-38(34,35)24-12-11-23(28)37-24)30-31(22)15-19-8-5-7-18(13-19)14-29-26(33)36-27(2,3)4/h5-13H,14-16H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 574.12 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58054440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).