1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid

C28H32N4O6S — CID 173238264

IUPAC1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
SMILES[H]/N=C(\NC(=O)OC)c1cccc(CC(CCCC)N(C(=O)O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C28H32N4O6S/c1-3-4-10-23(18-19-8-7-9-21(17-19)26(29)31-27(33)38-2)32(28(34)35)22-15-13-20(14-16-22)24-11-5-6-12-25(24)39(30,36)37/h5-9,11-17,23H,3-4,10,18H2,1-2H3,(H,34,35)(H2,29,31,33)(H2,30,36,37)
InChIKeyPWLHFXPIDJBWCE-UHFFFAOYSA-N
MW552.65 g/mol
LogP4.97
Rot. Bonds10

About 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid

1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid (PubChem CID 173238264) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid.

Molecular Properties

Compound Name1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
PubChem CID173238264
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
SMILES[H]/N=C(\NC(=O)OC)c1cccc(CC(CCCC)N(C(=O)O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C28H32N4O6S/c1-3-4-10-23(18-19-8-7-9-21(17-19)26(29)31-27(33)38-2)32(28(34)35)22-15-13-20(14-16-22)24-11-5-6-12-25(24)39(30,36)37/h5-9,11-17,23H,3-4,10,18H2,1-2H3,(H,34,35)(H2,29,31,33)(H2,30,36,37)
InChIKeyPWLHFXPIDJBWCE-UHFFFAOYSA-N
XLogP4.97
TPSA162.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.97
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'}

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Related Compounds

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
2,2,2-trichloroethyl N-[3-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173237402
[4-(2-sulfamoylphenyl)phenyl] N-methyl-N-[[3-[N-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]phenyl]methyl]carbamate
CID 173238081
[4-(2-sulfamoylphenyl)phenyl] N-[[3-[N-[1-(diethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]methyl]-N-propan-2-ylcarbamate
CID 173238092
1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate
CID 173236269
2,2,2-trichloroethyl N-[3-[[2-methylpropyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173237305
(4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate
CID 173236743
1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate
CID 173236557
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
3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide
CID 173233435

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
The IUPAC name of 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid (CID 173238264) is 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid.
What is the SMILES notation for 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
The canonical SMILES for 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid is [H]/N=C(\NC(=O)OC)c1cccc(CC(CCCC)N(C(=O)O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
The InChIKey is PWLHFXPIDJBWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-3-4-10-23(18-19-8-7-9-21(17-19)26(29)31-27(33)38-2)32(28(34)35)22-15-13-20(14-16-22)24-11-5-6-12-25(24)39(30,36)37/h5-9,11-17,23H,3-4,10,18H2,1-2H3,(H,34,35)(H2,29,31,33)(H2,30,36,37).
What are the key properties of 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid has a molecular weight of 552.65 g/mol, XLogP of 4.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid is sourced from PubChem (CID 173238264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).