N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide

C26H30FN9O2S3 — CID 58497265

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(N6CC[C@H](F)C6)c45)CC3)cc2)s1
InChIInChI=1S/C26H30FN9O2S3/c1-2-21-31-32-26(40-21)33-41(37,38)19-5-3-17(4-6-19)13-22(39)34-9-11-35(12-10-34)25-23-20(36-8-7-18(27)15-36)14-28-24(23)29-16-30-25/h3-6,14,16,18H,2,7-13,15H2,1H3,(H,32,33)(H,28,29,30)/t18-/m0/s1
InChIKeyUBWAULYGVJHSEB-SFHVURJKSA-N
MW615.79 g/mol
LogP3.41
Rot. Bonds8

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide (PubChem CID 58497265) has the molecular formula C26H30FN9O2S3 and a molecular weight of 615.79 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide
PubChem CID58497265
Molecular FormulaC26H30FN9O2S3
Molecular Weight615.79 g/mol
Exact Mass615.17
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(N6CC[C@H](F)C6)c45)CC3)cc2)s1
InChIInChI=1S/C26H30FN9O2S3/c1-2-21-31-32-26(40-21)33-41(37,38)19-5-3-17(4-6-19)13-22(39)34-9-11-35(12-10-34)25-23-20(36-8-7-18(27)15-36)14-28-24(23)29-16-30-25/h3-6,14,16,18H,2,7-13,15H2,1H3,(H,32,33)(H,28,29,30)/t18-/m0/s1
InChIKeyUBWAULYGVJHSEB-SFHVURJKSA-N
XLogP3.41
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.79
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide (CID 58497265) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(N6CC[C@H](F)C6)c45)CC3)cc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?
The InChIKey is UBWAULYGVJHSEB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30FN9O2S3/c1-2-21-31-32-26(40-21)33-41(37,38)19-5-3-17(4-6-19)13-22(39)34-9-11-35(12-10-34)25-23-20(36-8-7-18(27)15-36)14-28-24(23)29-16-30-25/h3-6,14,16,18H,2,7-13,15H2,1H3,(H,32,33)(H,28,29,30)/t18-/m0/s1.
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide has a molecular weight of 615.79 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide is sourced from PubChem (CID 58497265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).