N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide

C21H32N4O2S — CID 130208950

IUPACN-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide
SMILESC[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NS(=O)(=O)c3cccnc3)CC2=C1C(C)(C)C
InChIInChI=1S/C21H32N4O2S/c1-14-18(20(2,3)4)17-11-15(13-25(17)19(23-14)21(5,6)7)24-28(26,27)16-9-8-10-22-12-16/h8-10,12,14-15,24H,11,13H2,1-7H3/t14-,15-/m0/s1
InChIKeyXIMQIDYAZFKZRN-GJZGRUSLSA-N
MW404.58 g/mol
LogP3.58
Rot. Bonds3

About N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide

N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide (PubChem CID 130208950) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide
PubChem CID130208950
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC NameN-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide
SMILESC[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NS(=O)(=O)c3cccnc3)CC2=C1C(C)(C)C
InChIInChI=1S/C21H32N4O2S/c1-14-18(20(2,3)4)17-11-15(13-25(17)19(23-14)21(5,6)7)24-28(26,27)16-9-8-10-22-12-16/h8-10,12,14-15,24H,11,13H2,1-7H3/t14-,15-/m0/s1
InChIKeyXIMQIDYAZFKZRN-GJZGRUSLSA-N
XLogP3.58
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,6S)-1,4-ditert-butyl-3-methyl-N-(methylsulfamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 130208894
N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-methylpyrazole-3-sulfonamide
CID 130208958
N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide
CID 130208929
(3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 130208901
N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]pyridine-3-sulfonamide
CID 16822400
N-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyridine-3-sulfonamide
CID 126835110
(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 130208868
N-(3-methylcyclohexyl)pyridine-3-sulfonamide
CID 47331340
N-(1-methyl-6-oxopiperidin-3-yl)pyridine-3-sulfonamide
CID 131898317
N-(3-aminocyclobutyl)pyridine-3-sulfonamide
CID 43597835
N-pyrrolidin-3-ylpyridine-3-sulfonamide
CID 62380285
N-(4-tert-butyl-4-propan-2-ylcyclohexyl)pyridine-3-sulfonamide
CID 130233502

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide (CID 130208950) is N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide is C[C@@H]1N=C(C(C)(C)C)N2C[C@@H](NS(=O)(=O)c3cccnc3)CC2=C1C(C)(C)C.
What is the InChIKey of N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide?
The InChIKey is XIMQIDYAZFKZRN-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-14-18(20(2,3)4)17-11-15(13-25(17)19(23-14)21(5,6)7)24-28(26,27)16-9-8-10-22-12-16/h8-10,12,14-15,24H,11,13H2,1-7H3/t14-,15-/m0/s1.
What are the key properties of N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide?
N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide has a molecular weight of 404.58 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 130208950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).