1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride

C12H19ClN4O4S — CID 67725223

IUPAC1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(NC[C@H](C)O)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H18N4O4S.ClH/c1-8(17)7-15-16(12(13)14)11(18)9-4-3-5-10(6-9)21(2,19)20;/h3-6,8,15,17H,7H2,1-2H3,(H3,13,14);1H/t8-;/m0./s1
InChIKeyJVSOJKCYPAALIZ-QRPNPIFTSA-N
MW350.83 g/mol
LogP-0.27
Rot. Bonds5

About 1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride

1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride (PubChem CID 67725223) has the molecular formula C12H19ClN4O4S and a molecular weight of 350.83 g/mol. Its IUPAC name is 1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride
PubChem CID67725223
Molecular FormulaC12H19ClN4O4S
Molecular Weight350.83 g/mol
Exact Mass350.08
IUPAC Name1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(NC[C@H](C)O)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H18N4O4S.ClH/c1-8(17)7-15-16(12(13)14)11(18)9-4-3-5-10(6-9)21(2,19)20;/h3-6,8,15,17H,7H2,1-2H3,(H3,13,14);1H/t8-;/m0./s1
InChIKeyJVSOJKCYPAALIZ-QRPNPIFTSA-N
XLogP-0.27
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine
CID 159787352
N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide
CID 70152992
N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide
CID 22378242
N-[2-(methylamino)propyl]-3-methylsulfonylbenzamide;hydrochloride
CID 120832243
N-(2-bromopropyl)-3-methylsulfonylbenzamide
CID 114308747
N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide
CID 63393933
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methylsulfonylbenzamide;hydrochloride
CID 119526864
N-(3-amino-4-methylpentyl)-N-methyl-3-methylsulfonylbenzamide
CID 81485805
N-(2-amino-2-cyclopropylethyl)-3-methylsulfonylbenzamide
CID 55243718
N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide
CID 23213008
methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 113257877
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride?
The IUPAC name of 1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride (CID 67725223) is 1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride.
What is the SMILES notation for 1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride?
The canonical SMILES for 1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride is Cl.[H]/N=C(\N)N(NC[C@H](C)O)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride?
The InChIKey is JVSOJKCYPAALIZ-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H18N4O4S.ClH/c1-8(17)7-15-16(12(13)14)11(18)9-4-3-5-10(6-9)21(2,19)20;/h3-6,8,15,17H,7H2,1-2H3,(H3,13,14);1H/t8-;/m0./s1.
What are the key properties of 1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride?
1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride has a molecular weight of 350.83 g/mol, XLogP of -0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride is sourced from PubChem (CID 67725223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).