2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide

C40H54N10O10S2 — CID 159264690

IUPAC2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NS(=O)(=O)N(C)C)c2ccc(OCC)c(OCC)c2)cc1.[H]/N=C(\N)c1ccc(NC(C(=O)NS(N)(=O)=O)c2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C21H29N5O5S.C19H25N5O5S/c1-5-30-17-12-9-15(13-18(17)31-6-2)19(21(27)25-32(28,29)26(3)4)24-16-10-7-14(8-11-16)20(22)23;1-3-28-15-10-7-13(11-16(15)29-4-2)17(19(25)24-30(22,26)27)23-14-8-5-12(6-9-14)18(20)21/h7-13,19,24H,5-6H2,1-4H3,(H3,22,23)(H,25,27);5-11,17,23H,3-4H2,1-2H3,(H3,20,21)(H,24,25)(H2,22,26,27)
InChIKeyKWYKJJDSQUKWTQ-UHFFFAOYSA-N
MW899.07 g/mol
LogP3.08
Rot. Bonds21

About 2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide

2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide (PubChem CID 159264690) has the molecular formula C40H54N10O10S2 and a molecular weight of 899.07 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide
PubChem CID159264690
Molecular FormulaC40H54N10O10S2
Molecular Weight899.07 g/mol
Exact Mass898.35
IUPAC Name2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NS(=O)(=O)N(C)C)c2ccc(OCC)c(OCC)c2)cc1.[H]/N=C(\N)c1ccc(NC(C(=O)NS(N)(=O)=O)c2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C21H29N5O5S.C19H25N5O5S/c1-5-30-17-12-9-15(13-18(17)31-6-2)19(21(27)25-32(28,29)26(3)4)24-16-10-7-14(8-11-16)20(22)23;1-3-28-15-10-7-13(11-16(15)29-4-2)17(19(25)24-30(22,26)27)23-14-8-5-12(6-9-14)18(20)21/h7-13,19,24H,5-6H2,1-4H3,(H3,22,23)(H,25,27);5-11,17,23H,3-4H2,1-2H3,(H3,20,21)(H,24,25)(H2,22,26,27)
InChIKeyKWYKJJDSQUKWTQ-UHFFFAOYSA-N
XLogP3.08
TPSA316.46 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.07
LogP ≤ 53.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495379
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495303
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652840
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
CID 59495469
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495376
4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 89346427
4-[[2-(2-benzoylhydrazinyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652684
(2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide
CID 11272528
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-methylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495415

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide (CID 159264690) is 2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide is [H]/N=C(\N)c1ccc(NC(C(=O)NS(=O)(=O)N(C)C)c2ccc(OCC)c(OCC)c2)cc1.[H]/N=C(\N)c1ccc(NC(C(=O)NS(N)(=O)=O)c2ccc(OCC)c(OCC)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide?
The InChIKey is KWYKJJDSQUKWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S.C19H25N5O5S/c1-5-30-17-12-9-15(13-18(17)31-6-2)19(21(27)25-32(28,29)26(3)4)24-16-10-7-14(8-11-16)20(22)23;1-3-28-15-10-7-13(11-16(15)29-4-2)17(19(25)24-30(22,26)27)23-14-8-5-12(6-9-14)18(20)21/h7-13,19,24H,5-6H2,1-4H3,(H3,22,23)(H,25,27);5-11,17,23H,3-4H2,1-2H3,(H3,20,21)(H,24,25)(H2,22,26,27).
What are the key properties of 2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide?
2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide has a molecular weight of 899.07 g/mol, XLogP of 3.08, 21 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide is sourced from PubChem (CID 159264690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).