1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea

C26H29ClN4O4S2 — CID 162254548

IUPAC1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea
SMILESCOc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H29ClN4O4S2/c1-26(2,3)29-25(32)28-14-17-7-5-8-18(13-17)15-31-20-9-6-10-21(35-4)24(20)19(30-31)16-37(33,34)23-12-11-22(27)36-23/h5-13H,14-16H2,1-4H3,(H2,28,29,32)
InChIKeyZYKQVKRKTPWTKQ-UHFFFAOYSA-N
MW561.13 g/mol
LogP5.38
Rot. Bonds8

About 1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea

1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea (PubChem CID 162254548) has the molecular formula C26H29ClN4O4S2 and a molecular weight of 561.13 g/mol. Its IUPAC name is 1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea
PubChem CID162254548
Molecular FormulaC26H29ClN4O4S2
Molecular Weight561.13 g/mol
Exact Mass560.13
IUPAC Name1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea
SMILESCOc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H29ClN4O4S2/c1-26(2,3)29-25(32)28-14-17-7-5-8-18(13-17)15-31-20-9-6-10-21(35-4)24(20)19(30-31)16-37(33,34)23-12-11-22(27)36-23/h5-13H,14-16H2,1-4H3,(H2,28,29,32)
InChIKeyZYKQVKRKTPWTKQ-UHFFFAOYSA-N
XLogP5.38
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.13
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate
CID 58054440
(2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid
CID 158792831
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
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid
CID 158541202
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide;formic acid
CID 66619782
tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
CID 58054402
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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea (CID 162254548) is 1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea is COc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea?
The InChIKey is ZYKQVKRKTPWTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S2/c1-26(2,3)29-25(32)28-14-17-7-5-8-18(13-17)15-31-20-9-6-10-21(35-4)24(20)19(30-31)16-37(33,34)23-12-11-22(27)36-23/h5-13H,14-16H2,1-4H3,(H2,28,29,32).
What are the key properties of 1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea?
1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea has a molecular weight of 561.13 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea is sourced from PubChem (CID 162254548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).