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

C25H26ClN5O5S2 — CID 58054475

IUPAC(3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H]2COCCN2)c1
InChIInChI=1S/C25H26ClN5O5S2/c1-35-20-7-3-6-19-23(20)24(30-38(33,34)22-9-8-21(26)37-22)29-31(19)14-17-5-2-4-16(12-17)13-28-25(32)18-15-36-11-10-27-18/h2-9,12,18,27H,10-11,13-15H2,1H3,(H,28,32)(H,29,30)/t18-/m1/s1
InChIKeyBRKCAVQLAJCUTK-GOSISDBHSA-N
MW576.10 g/mol
LogP3.21
Rot. Bonds9

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

(3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide (PubChem CID 58054475) has the molecular formula C25H26ClN5O5S2 and a molecular weight of 576.10 g/mol. Its IUPAC name is (3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide
PubChem CID58054475
Molecular FormulaC25H26ClN5O5S2
Molecular Weight576.10 g/mol
Exact Mass575.11
IUPAC Name(3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H]2COCCN2)c1
InChIInChI=1S/C25H26ClN5O5S2/c1-35-20-7-3-6-19-23(20)24(30-38(33,34)22-9-8-21(26)37-22)29-31(19)14-17-5-2-4-16(12-17)13-28-25(32)18-15-36-11-10-27-18/h2-9,12,18,27H,10-11,13-15H2,1H3,(H,28,32)(H,29,30)/t18-/m1/s1
InChIKeyBRKCAVQLAJCUTK-GOSISDBHSA-N
XLogP3.21
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.10
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide?
The IUPAC name of (3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide (CID 58054475) is (3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide?
The canonical SMILES for (3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H]2COCCN2)c1.
What is the InChIKey of (3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide?
The InChIKey is BRKCAVQLAJCUTK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26ClN5O5S2/c1-35-20-7-3-6-19-23(20)24(30-38(33,34)22-9-8-21(26)37-22)29-31(19)14-17-5-2-4-16(12-17)13-28-25(32)18-15-36-11-10-27-18/h2-9,12,18,27H,10-11,13-15H2,1H3,(H,28,32)(H,29,30)/t18-/m1/s1.
What are the key properties of (3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide?
(3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide has a molecular weight of 576.10 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide is sourced from PubChem (CID 58054475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).