3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide

C22H19FN4O3S2 — CID 121415885

IUPAC3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide
SMILESCc1nnc(-n2cc(C(=O)c3ccc(F)cc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1
InChIInChI=1S/C22H19FN4O3S2/c1-13-24-25-21(31-13)27-12-18(20(28)14-3-5-15(23)6-4-14)17-8-7-16(11-19(17)27)32(29,30)26-22(2)9-10-22/h3-8,11-12,26H,9-10H2,1-2H3
InChIKeyHFULTWJBTGEAPP-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.99
Rot. Bonds6

About 3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide

3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide (PubChem CID 121415885) has the molecular formula C22H19FN4O3S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide.

Molecular Properties

Compound Name3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide
PubChem CID121415885
Molecular FormulaC22H19FN4O3S2
Molecular Weight470.55 g/mol
Exact Mass470.09
IUPAC Name3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide
SMILESCc1nnc(-n2cc(C(=O)c3ccc(F)cc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1
InChIInChI=1S/C22H19FN4O3S2/c1-13-24-25-21(31-13)27-12-18(20(28)14-3-5-15(23)6-4-14)17-8-7-16(11-19(17)27)32(29,30)26-22(2)9-10-22/h3-8,11-12,26H,9-10H2,1-2H3
InChIKeyHFULTWJBTGEAPP-UHFFFAOYSA-N
XLogP3.99
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorobenzoyl)-N-(2-methylcyclopentyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide
CID 163416294
3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1H-indole-6-sulfonamide
CID 121415969
4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 47377345
2-bromo-N-methyl-5-[(1-methylcyclopropyl)sulfamoyl]benzamide
CID 121398580
(E)-3-[2-[3-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-yl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 121415907
4-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 787282
N-(1-cyanocyclopropyl)-1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415727
methyl 4-[(3-methylpyrrolidin-3-yl)sulfamoyl]benzoate
CID 107423157
9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460882
9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460952
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415878
3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398413

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide?
The IUPAC name of 3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide (CID 121415885) is 3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide.
What is the SMILES notation for 3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide?
The canonical SMILES for 3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide is Cc1nnc(-n2cc(C(=O)c3ccc(F)cc3)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1.
What is the InChIKey of 3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide?
The InChIKey is HFULTWJBTGEAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S2/c1-13-24-25-21(31-13)27-12-18(20(28)14-3-5-15(23)6-4-14)17-8-7-16(11-19(17)27)32(29,30)26-22(2)9-10-22/h3-8,11-12,26H,9-10H2,1-2H3.
What are the key properties of 3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide?
3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide has a molecular weight of 470.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)indole-6-sulfonamide is sourced from PubChem (CID 121415885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).