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

C26H32F2N5O5S3+ — CID 143661048

IUPACN-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide
SMILESCOCCOc1cc(N(CC(F)F)S(=O)(=O)c2ccccn2)c2[nH]c(C3=[NH+]CC(CN4CCS(=O)CC4)S3)cc2c1
InChIInChI=1S/C26H31F2N5O5S3/c1-37-8-9-38-19-12-18-13-21(26-30-15-20(39-26)16-32-6-10-40(34)11-7-32)31-25(18)22(14-19)33(17-23(27)28)41(35,36)24-4-2-3-5-29-24/h2-5,12-14,20,23,31H,6-11,15-17H2,1H3/p+1
InChIKeyJZGQUZQFCGLEPV-UHFFFAOYSA-O
MW628.77 g/mol
LogP1.06
Rot. Bonds12

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

N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide (PubChem CID 143661048) has the molecular formula C26H32F2N5O5S3+ and a molecular weight of 628.77 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide
PubChem CID143661048
Molecular FormulaC26H32F2N5O5S3+
Molecular Weight628.77 g/mol
Exact Mass628.15
IUPAC NameN-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide
SMILESCOCCOc1cc(N(CC(F)F)S(=O)(=O)c2ccccn2)c2[nH]c(C3=[NH+]CC(CN4CCS(=O)CC4)S3)cc2c1
InChIInChI=1S/C26H31F2N5O5S3/c1-37-8-9-38-19-12-18-13-21(26-30-15-20(39-26)16-32-6-10-40(34)11-7-32)31-25(18)22(14-19)33(17-23(27)28)41(35,36)24-4-2-3-5-29-24/h2-5,12-14,20,23,31H,6-11,15-17H2,1H3/p+1
InChIKeyJZGQUZQFCGLEPV-UHFFFAOYSA-O
XLogP1.06
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.77
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide (CID 143661048) is N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide is COCCOc1cc(N(CC(F)F)S(=O)(=O)c2ccccn2)c2[nH]c(C3=[NH+]CC(CN4CCS(=O)CC4)S3)cc2c1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide?
The InChIKey is JZGQUZQFCGLEPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31F2N5O5S3/c1-37-8-9-38-19-12-18-13-21(26-30-15-20(39-26)16-32-6-10-40(34)11-7-32)31-25(18)22(14-19)33(17-23(27)28)41(35,36)24-4-2-3-5-29-24/h2-5,12-14,20,23,31H,6-11,15-17H2,1H3/p+1.
What are the key properties of N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide?
N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide has a molecular weight of 628.77 g/mol, XLogP of 1.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-[5-(2-methoxyethoxy)-2-[5-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-3-ium-2-yl]-1H-indol-7-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 143661048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).