N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide

C26H31F2N5O5S3 — CID 87461361

IUPACN-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide
SMILESCOCCOc1cc(N(CC(F)F)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(C(O)N4CCSCC4)S3)cc2c1
InChIInChI=1S/C26H31F2N5O5S3/c1-37-8-9-38-18-12-17-13-19(25-30-15-21(40-25)26(34)32-6-10-39-11-7-32)31-24(17)20(14-18)33(16-22(27)28)41(35,36)23-4-2-3-5-29-23/h2-5,12-14,21-22,26,31,34H,6-11,15-16H2,1H3
InChIKeyLWGXVSJCGHWMPJ-UHFFFAOYSA-N
MW627.76 g/mol
LogP3.28
Rot. Bonds12

About N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide

N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide (PubChem CID 87461361) has the molecular formula C26H31F2N5O5S3 and a molecular weight of 627.76 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide
PubChem CID87461361
Molecular FormulaC26H31F2N5O5S3
Molecular Weight627.76 g/mol
Exact Mass627.15
IUPAC NameN-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide
SMILESCOCCOc1cc(N(CC(F)F)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(C(O)N4CCSCC4)S3)cc2c1
InChIInChI=1S/C26H31F2N5O5S3/c1-37-8-9-38-18-12-17-13-19(25-30-15-21(40-25)26(34)32-6-10-39-11-7-32)31-24(17)20(14-18)33(16-22(27)28)41(35,36)23-4-2-3-5-29-23/h2-5,12-14,21-22,26,31,34H,6-11,15-16H2,1H3
InChIKeyLWGXVSJCGHWMPJ-UHFFFAOYSA-N
XLogP3.28
TPSA120.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide (CID 87461361) is N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide is COCCOc1cc(N(CC(F)F)S(=O)(=O)c2ccccn2)c2[nH]c(C3=NCC(C(O)N4CCSCC4)S3)cc2c1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide?
The InChIKey is LWGXVSJCGHWMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O5S3/c1-37-8-9-38-18-12-17-13-19(25-30-15-21(40-25)26(34)32-6-10-39-11-7-32)31-24(17)20(14-18)33(16-22(27)28)41(35,36)23-4-2-3-5-29-23/h2-5,12-14,21-22,26,31,34H,6-11,15-16H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide?
N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide has a molecular weight of 627.76 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-[2-[5-[hydroxy(thiomorpholin-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-5-(2-methoxyethoxy)-1H-indol-7-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 87461361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).