N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide

C7H12N3O3PS3 — CID 21242707

IUPACN-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NP(=O)(SN)SN)cc1
InChIInChI=1S/C7H12N3O3PS3/c1-6-2-4-7(5-3-6)17(12,13)10-14(11,15-8)16-9/h2-5H,8-9H2,1H3,(H,10,11)
InChIKeyARFMEHNJQJYZHS-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.60
Rot. Bonds5

About N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide

N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide (PubChem CID 21242707) has the molecular formula C7H12N3O3PS3 and a molecular weight of 313.37 g/mol. Its IUPAC name is N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide
PubChem CID21242707
Molecular FormulaC7H12N3O3PS3
Molecular Weight313.37 g/mol
Exact Mass312.98
IUPAC NameN-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NP(=O)(SN)SN)cc1
InChIInChI=1S/C7H12N3O3PS3/c1-6-2-4-7(5-3-6)17(12,13)10-14(11,15-8)16-9/h2-5H,8-9H2,1H3,(H,10,11)
InChIKeyARFMEHNJQJYZHS-UHFFFAOYSA-N
XLogP1.60
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-dichlorophosphoryl-4-methylbenzenesulfonamide
CID 4737336
4-methylbenzenesulfonohydrazide
CID 15303
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
(4-methylphenyl)sulfonylurea;urea
CID 160676948
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
4-(4-methylphenoxy)benzenesulfonohydrazide
CID 90979703
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
1-methyl-4-(sulfinatosulfamoyl)benzene
CID 57311516
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558

Frequently Asked Questions

What is the IUPAC name of N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide?
The IUPAC name of N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide (CID 21242707) is N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide?
The canonical SMILES for N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NP(=O)(SN)SN)cc1.
What is the InChIKey of N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide?
The InChIKey is ARFMEHNJQJYZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N3O3PS3/c1-6-2-4-7(5-3-6)17(12,13)10-14(11,15-8)16-9/h2-5H,8-9H2,1H3,(H,10,11).
What are the key properties of N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide?
N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide has a molecular weight of 313.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(aminosulfanyl)phosphoryl-4-methylbenzenesulfonamide is sourced from PubChem (CID 21242707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).