N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide

C9H21N2O4PS2 — CID 54321009

IUPACN-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide
SMILESCCC(C)SP(=O)(N(C)C(C)=O)N(C)S(C)(=O)=O
InChIInChI=1S/C9H21N2O4PS2/c1-7-8(2)17-16(13,10(4)9(3)12)11(5)18(6,14)15/h8H,7H2,1-6H3
InChIKeySRQRZORFZDNRTP-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.00
Rot. Bonds6

About N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide

N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide (PubChem CID 54321009) has the molecular formula C9H21N2O4PS2 and a molecular weight of 316.39 g/mol. Its IUPAC name is N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide.

Molecular Properties

Compound NameN-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide
PubChem CID54321009
Molecular FormulaC9H21N2O4PS2
Molecular Weight316.39 g/mol
Exact Mass316.07
IUPAC NameN-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide
SMILESCCC(C)SP(=O)(N(C)C(C)=O)N(C)S(C)(=O)=O
InChIInChI=1S/C9H21N2O4PS2/c1-7-8(2)17-16(13,10(4)9(3)12)11(5)18(6,14)15/h8H,7H2,1-6H3
InChIKeySRQRZORFZDNRTP-UHFFFAOYSA-N
XLogP2.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[butan-2-ylsulfanyl(chloro)phosphoryl]-N-methylmethanesulfonamide
CID 54521959
N-[[butan-2-ylsulfanyl(ethyl)phosphoryl]-methylsulfamoyl]-N-methylmethanamine
CID 86742742
N-[butan-2-yl(ethyl)phosphoryl]-N-methylmethanesulfonamide
CID 71336049
S-propyl 2-[[butan-2-ylsulfanyl-[formyl(methyl)amino]phosphoryl]-methylamino]-2-oxoethanethioate
CID 54293744
N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide
CID 88784059
N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-(2-methoxyethyl)methanesulfonamide
CID 54522365
N'-(4-acetylphenyl)-N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-ethylmethanimidamide
CID 57099973
4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide
CID 21454421
N-[(2R)-1-hydroxypropan-2-yl]-N-methylmethanesulfonamide
CID 127001380
N-(1-chloropropan-2-yl)-N-methylacetamide
CID 104555726
N-(1-hydroxypropan-2-yl)-N-methylmethanesulfonamide
CID 87281445
N,N-dimethanidylacetamide;tungsten(2+)
CID 59567944

Frequently Asked Questions

What is the IUPAC name of N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide?
The IUPAC name of N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide (CID 54321009) is N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide.
What is the SMILES notation for N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide?
The canonical SMILES for N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide is CCC(C)SP(=O)(N(C)C(C)=O)N(C)S(C)(=O)=O.
What is the InChIKey of N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide?
The InChIKey is SRQRZORFZDNRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2O4PS2/c1-7-8(2)17-16(13,10(4)9(3)12)11(5)18(6,14)15/h8H,7H2,1-6H3.
What are the key properties of N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide?
N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide has a molecular weight of 316.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butan-2-ylsulfanyl-[methyl(methylsulfonyl)amino]phosphoryl]-N-methylacetamide is sourced from PubChem (CID 54321009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).