N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide

C26H27ClN4O5S2 — CID 59456010

IUPACN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2CCOCC2)c1
InChIInChI=1S/C26H27ClN4O5S2/c1-35-21-7-3-6-20-24(21)25(30-38(33,34)23-9-8-22(27)37-23)29-31(20)16-18-5-2-4-17(14-18)15-28-26(32)19-10-12-36-13-11-19/h2-9,14,19H,10-13,15-16H2,1H3,(H,28,32)(H,29,30)
InChIKeySPGINZOZRRSDPN-UHFFFAOYSA-N
MW575.11 g/mol
LogP4.65
Rot. Bonds9

About N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide

N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide (PubChem CID 59456010) has the molecular formula C26H27ClN4O5S2 and a molecular weight of 575.11 g/mol. Its IUPAC name is N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide
PubChem CID59456010
Molecular FormulaC26H27ClN4O5S2
Molecular Weight575.11 g/mol
Exact Mass574.11
IUPAC NameN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2CCOCC2)c1
InChIInChI=1S/C26H27ClN4O5S2/c1-35-21-7-3-6-20-24(21)25(30-38(33,34)23-9-8-22(27)37-23)29-31(20)16-18-5-2-4-17(14-18)15-28-26(32)19-10-12-36-13-11-19/h2-9,14,19H,10-13,15-16H2,1H3,(H,28,32)(H,29,30)
InChIKeySPGINZOZRRSDPN-UHFFFAOYSA-N
XLogP4.65
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.11
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide (CID 59456010) is N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2CCOCC2)c1.
What is the InChIKey of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide?
The InChIKey is SPGINZOZRRSDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5S2/c1-35-21-7-3-6-20-24(21)25(30-38(33,34)23-9-8-22(27)37-23)29-31(20)16-18-5-2-4-17(14-18)15-28-26(32)19-10-12-36-13-11-19/h2-9,14,19H,10-13,15-16H2,1H3,(H,28,32)(H,29,30).
What are the key properties of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide?
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide has a molecular weight of 575.11 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 59456010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).