N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide

C18H26N4O2S2 — CID 66702030

IUPACN-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(N[C@H](C)CC)nc(SCc2ccccc2)n1
InChIInChI=1S/C18H26N4O2S2/c1-4-11-26(23,24)22-17-12-16(19-14(3)5-2)20-18(21-17)25-13-15-9-7-6-8-10-15/h6-10,12,14H,4-5,11,13H2,1-3H3,(H2,19,20,21,22)/t14-/m1/s1
InChIKeyQPAAAFWDDAZPIP-CQSZACIVSA-N
MW394.57 g/mol
LogP4.13
Rot. Bonds10

About N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide

N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide (PubChem CID 66702030) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide
PubChem CID66702030
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC NameN-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(N[C@H](C)CC)nc(SCc2ccccc2)n1
InChIInChI=1S/C18H26N4O2S2/c1-4-11-26(23,24)22-17-12-16(19-14(3)5-2)20-18(21-17)25-13-15-9-7-6-8-10-15/h6-10,12,14H,4-5,11,13H2,1-3H3,(H2,19,20,21,22)/t14-/m1/s1
InChIKeyQPAAAFWDDAZPIP-CQSZACIVSA-N
XLogP4.13
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide with MolForge

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Related Compounds

(2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol
CID 142855084
(2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol
CID 142855101
[[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite
CID 174484154
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
4-N-butan-2-yl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879173
N-[6-(propan-2-ylamino)pyridazin-3-yl]propane-1-sulfonamide
CID 113037990
2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol
CID 133389846
2-phenyl-N-[6-(1-phenylethylamino)pyridazin-3-yl]ethanesulfonamide
CID 113041241
6-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-2-N-butan-2-yl-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 45133323
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 3425381
2-methylsulfanyl-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80831839
2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
CID 107555108

Frequently Asked Questions

What is the IUPAC name of N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide (CID 66702030) is N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(N[C@H](C)CC)nc(SCc2ccccc2)n1.
What is the InChIKey of N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide?
The InChIKey is QPAAAFWDDAZPIP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-4-11-26(23,24)22-17-12-16(19-14(3)5-2)20-18(21-17)25-13-15-9-7-6-8-10-15/h6-10,12,14H,4-5,11,13H2,1-3H3,(H2,19,20,21,22)/t14-/m1/s1.
What are the key properties of N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide?
N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide has a molecular weight of 394.57 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 66702030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).