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

C31H40N6O5S — CID 173236557

IUPAC1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)N(CC)CC)c1cccc(N(CCC)CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C31H40N6O5S/c1-5-19-37(26-12-10-11-24(20-26)30(32)35-31(39)42-22(4)36(6-2)7-3)21-29(38)34-25-17-15-23(16-18-25)27-13-8-9-14-28(27)43(33,40)41/h8-18,20,22H,5-7,19,21H2,1-4H3,(H,34,38)(H2,32,35,39)(H2,33,40,41)
InChIKeyQJRAHJDQIANGNT-UHFFFAOYSA-N
MW608.77 g/mol
LogP4.60
Rot. Bonds13

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

1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate (PubChem CID 173236557) has the molecular formula C31H40N6O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Name1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate
PubChem CID173236557
Molecular FormulaC31H40N6O5S
Molecular Weight608.77 g/mol
Exact Mass608.28
IUPAC Name1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)N(CC)CC)c1cccc(N(CCC)CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C31H40N6O5S/c1-5-19-37(26-12-10-11-24(20-26)30(32)35-31(39)42-22(4)36(6-2)7-3)21-29(38)34-25-17-15-23(16-18-25)27-13-8-9-14-28(27)43(33,40)41/h8-18,20,22H,5-7,19,21H2,1-4H3,(H,34,38)(H2,32,35,39)(H2,33,40,41)
InChIKeyQJRAHJDQIANGNT-UHFFFAOYSA-N
XLogP4.60
TPSA157.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.77
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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]-pentylamino]benzenecarboximidoyl]carbamate
CID 173236269
(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-pyridin-2-ylethyl N-[3-[[butan-2-yl-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173238625
1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173238122
1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173238264
methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
CID 11754992
1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
CID 90984063
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173238123
2,2,2-trichloroethyl N-[3-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173237402

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate?
The IUPAC name of 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate (CID 173236557) is 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate.
What is the SMILES notation for 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate?
The canonical SMILES for 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)N(CC)CC)c1cccc(N(CCC)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]-propylamino]benzenecarboximidoyl]carbamate?
The InChIKey is QJRAHJDQIANGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O5S/c1-5-19-37(26-12-10-11-24(20-26)30(32)35-31(39)42-22(4)36(6-2)7-3)21-29(38)34-25-17-15-23(16-18-25)27-13-8-9-14-28(27)43(33,40)41/h8-18,20,22H,5-7,19,21H2,1-4H3,(H,34,38)(H2,32,35,39)(H2,33,40,41).
What are the key properties of 1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate?
1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate has a molecular weight of 608.77 g/mol, XLogP of 4.60, 13 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]-propylamino]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173236557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).