1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

C35H45N5O5S — CID 173237256

IUPAC1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)N(CC)CC)c1cccc(CN(C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCCC2)c1
InChIInChI=1S/C35H45N5O5S/c1-4-39(5-2)25(3)45-35(42)38-34(36)29-13-11-12-27(22-29)24-40(30-14-7-6-8-15-30)33(41)23-26-18-20-28(21-19-26)31-16-9-10-17-32(31)46(37,43)44/h9-13,16-22,25,30H,4-8,14-15,23-24H2,1-3H3,(H2,36,38,42)(H2,37,43,44)
InChIKeyUSVZHVBIZRGXDI-UHFFFAOYSA-N
MW647.84 g/mol
LogP5.64
Rot. Bonds12

About 1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 173237256) has the molecular formula C35H45N5O5S and a molecular weight of 647.84 g/mol. Its IUPAC name is 1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Name1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
PubChem CID173237256
Molecular FormulaC35H45N5O5S
Molecular Weight647.84 g/mol
Exact Mass647.31
IUPAC Name1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)N(CC)CC)c1cccc(CN(C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCCC2)c1
InChIInChI=1S/C35H45N5O5S/c1-4-39(5-2)25(3)45-35(42)38-34(36)29-13-11-12-27(22-29)24-40(30-14-7-6-8-15-30)33(41)23-26-18-20-28(21-19-26)31-16-9-10-17-32(31)46(37,43)44/h9-13,16-22,25,30H,4-8,14-15,23-24H2,1-3H3,(H2,36,38,42)(H2,37,43,44)
InChIKeyUSVZHVBIZRGXDI-UHFFFAOYSA-N
XLogP5.64
TPSA145.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze 1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate with MolForge

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Related Compounds

[4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate
CID 173238092
N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 90788215
2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173237305
1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate
CID 173236557
N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide
CID 175238511
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
[4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate
CID 173238081
1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173238264
2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate
CID 10146088
[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 142098690
N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexanecarboxamide
CID 142837148

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?
The IUPAC name of 1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (CID 173237256) is 1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.
What is the SMILES notation for 1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?
The canonical SMILES for 1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)N(CC)CC)c1cccc(CN(C(=O)Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCCC2)c1.
What is the InChIKey of 1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?
The InChIKey is USVZHVBIZRGXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O5S/c1-4-39(5-2)25(3)45-35(42)38-34(36)29-13-11-12-27(22-29)24-40(30-14-7-6-8-15-30)33(41)23-26-18-20-28(21-19-26)31-16-9-10-17-32(31)46(37,43)44/h9-13,16-22,25,30H,4-8,14-15,23-24H2,1-3H3,(H2,36,38,42)(H2,37,43,44).
What are the key properties of 1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?
1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 647.84 g/mol, XLogP of 5.64, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173237256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).