[1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid

C26H27ClN4O5S2 — CID 66619861

IUPAC[1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(=O)c1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(NC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C26H27ClN4O5S2/c1-15(32)18-9-6-10-19-22(18)24(30-38(35,36)21-12-11-20(27)37-21)29-31(19)14-16-7-5-8-17(13-16)23(26(2,3)4)28-25(33)34/h5-13,23,28H,14H2,1-4H3,(H,29,30)(H,33,34)
InChIKeyZEDBUYJDMTXYRR-UHFFFAOYSA-N
MW575.11 g/mol
LogP6.16
Rot. Bonds8

About [1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid

[1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 66619861) has the molecular formula C26H27ClN4O5S2 and a molecular weight of 575.11 g/mol. Its IUPAC name is [1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid
PubChem CID66619861
Molecular FormulaC26H27ClN4O5S2
Molecular Weight575.11 g/mol
Exact Mass574.11
IUPAC Name[1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(=O)c1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(NC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C26H27ClN4O5S2/c1-15(32)18-9-6-10-19-22(18)24(30-38(35,36)21-12-11-20(27)37-21)29-31(19)14-16-7-5-8-17(13-16)23(26(2,3)4)28-25(33)34/h5-13,23,28H,14H2,1-4H3,(H,29,30)(H,33,34)
InChIKeyZEDBUYJDMTXYRR-UHFFFAOYSA-N
XLogP6.16
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid (CID 66619861) is [1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid is CC(=O)c1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(NC(=O)O)C(C)(C)C)c1.
What is the InChIKey of [1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is ZEDBUYJDMTXYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5S2/c1-15(32)18-9-6-10-19-22(18)24(30-38(35,36)21-12-11-20(27)37-21)29-31(19)14-16-7-5-8-17(13-16)23(26(2,3)4)28-25(33)34/h5-13,23,28H,14H2,1-4H3,(H,29,30)(H,33,34).
What are the key properties of [1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid?
[1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 575.11 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylamino]indazol-1-yl]methyl]phenyl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 66619861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).