1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate

C33H44N6O5S — CID 173236269

IUPAC1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)N(CC)CC)c1cccc(N(CCCCC)CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C33H44N6O5S/c1-5-8-11-21-39(28-14-12-13-26(22-28)32(34)37-33(41)44-24(4)38(6-2)7-3)23-31(40)36-27-19-17-25(18-20-27)29-15-9-10-16-30(29)45(35,42)43/h9-10,12-20,22,24H,5-8,11,21,23H2,1-4H3,(H,36,40)(H2,34,37,41)(H2,35,42,43)
InChIKeyMNGZWUCGNDEEEY-UHFFFAOYSA-N
MW636.82 g/mol
LogP5.38
Rot. Bonds15

About 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate

1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate (PubChem CID 173236269) has the molecular formula C33H44N6O5S and a molecular weight of 636.82 g/mol. Its IUPAC name is 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Name1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate
PubChem CID173236269
Molecular FormulaC33H44N6O5S
Molecular Weight636.82 g/mol
Exact Mass636.31
IUPAC Name1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)N(CC)CC)c1cccc(N(CCCCC)CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C33H44N6O5S/c1-5-8-11-21-39(28-14-12-13-26(22-28)32(34)37-33(41)44-24(4)38(6-2)7-3)23-31(40)36-27-19-17-25(18-20-27)29-15-9-10-16-30(29)45(35,42)43/h9-10,12-20,22,24H,5-8,11,21,23H2,1-4H3,(H,36,40)(H2,34,37,41)(H2,35,42,43)
InChIKeyMNGZWUCGNDEEEY-UHFFFAOYSA-N
XLogP5.38
TPSA157.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate
CID 173236557
(4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate
CID 173236743
[4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate
CID 173238092
1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173237256
1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173238264
1-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173238625
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173238122
1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173238123
methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
CID 11754992
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
CID 90984063

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate?
The IUPAC name of 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate (CID 173236269) is 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate.
What is the SMILES notation for 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate?
The canonical SMILES for 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)N(CC)CC)c1cccc(N(CCCCC)CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate?
The InChIKey is MNGZWUCGNDEEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O5S/c1-5-8-11-21-39(28-14-12-13-26(22-28)32(34)37-33(41)44-24(4)38(6-2)7-3)23-31(40)36-27-19-17-25(18-20-27)29-15-9-10-16-30(29)45(35,42)43/h9-10,12-20,22,24H,5-8,11,21,23H2,1-4H3,(H,36,40)(H2,34,37,41)(H2,35,42,43).
What are the key properties of 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate?
1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate has a molecular weight of 636.82 g/mol, XLogP of 5.38, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173236269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).