N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide

C19H24N4O6S2 — CID 22378242

IUPACN-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide
SMILES[H]/N=C(\N)N(Oc1ccc(S(=O)(=O)CCN(C)C)cc1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H24N4O6S2/c1-22(2)11-12-31(27,28)16-9-7-15(8-10-16)29-23(19(20)21)18(24)14-5-4-6-17(13-14)30(3,25)26/h4-10,13H,11-12H2,1-3H3,(H3,20,21)
InChIKeyRWHBSAUEXWXBOU-UHFFFAOYSA-N
MW468.56 g/mol
LogP0.76
Rot. Bonds8

About N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide

N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide (PubChem CID 22378242) has the molecular formula C19H24N4O6S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide
PubChem CID22378242
Molecular FormulaC19H24N4O6S2
Molecular Weight468.56 g/mol
Exact Mass468.11
IUPAC NameN-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide
SMILES[H]/N=C(\N)N(Oc1ccc(S(=O)(=O)CCN(C)C)cc1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H24N4O6S2/c1-22(2)11-12-31(27,28)16-9-7-15(8-10-16)29-23(19(20)21)18(24)14-5-4-6-17(13-14)30(3,25)26/h4-10,13H,11-12H2,1-3H3,(H3,20,21)
InChIKeyRWHBSAUEXWXBOU-UHFFFAOYSA-N
XLogP0.76
TPSA150.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide
CID 23213008
N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 23212990
N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide
CID 19698721
1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine
CID 159787352
1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride
CID 67725223
N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide
CID 70152992
N-(2-methoxyethyl)-N-methyl-3-methylsulfonylbenzamide
CID 69372704
N-(2-aminoethyl)-N-ethyl-3-methylsulfonylbenzamide
CID 61348545
N-methyl-3-methylsulfonyl-N-(2-phenoxyethyl)benzamide
CID 27822055
N-[(4-methoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 39972148
3-[2-[methyl(2-methylsulfanylethyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 115985986
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 104552237

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide?
The IUPAC name of N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide (CID 22378242) is N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide?
The canonical SMILES for N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide is [H]/N=C(\N)N(Oc1ccc(S(=O)(=O)CCN(C)C)cc1)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide?
The InChIKey is RWHBSAUEXWXBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6S2/c1-22(2)11-12-31(27,28)16-9-7-15(8-10-16)29-23(19(20)21)18(24)14-5-4-6-17(13-14)30(3,25)26/h4-10,13H,11-12H2,1-3H3,(H3,20,21).
What are the key properties of N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide?
N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide has a molecular weight of 468.56 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide is sourced from PubChem (CID 22378242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).