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

C33H34N4O6S — CID 173238123

IUPAC1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
SMILES[H]/N=C(\NC(=O)Oc1ccccc1)c1cccc(CC(CCCC)N(C(=O)O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C33H34N4O6S/c1-2-3-12-27(22-23-10-9-11-25(21-23)31(34)36-32(38)43-28-13-5-4-6-14-28)37(33(39)40)26-19-17-24(18-20-26)29-15-7-8-16-30(29)44(35,41)42/h4-11,13-21,27H,2-3,12,22H2,1H3,(H,39,40)(H2,34,36,38)(H2,35,41,42)
InChIKeyFOBOKTWNSAVBSB-UHFFFAOYSA-N
MW614.72 g/mol
LogP6.40
Rot. Bonds11

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

1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid (PubChem CID 173238123) has the molecular formula C33H34N4O6S and a molecular weight of 614.72 g/mol. Its IUPAC name is 1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid.

Molecular Properties

Compound Name1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
PubChem CID173238123
Molecular FormulaC33H34N4O6S
Molecular Weight614.72 g/mol
Exact Mass614.22
IUPAC Name1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
SMILES[H]/N=C(\NC(=O)Oc1ccccc1)c1cccc(CC(CCCC)N(C(=O)O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C33H34N4O6S/c1-2-3-12-27(22-23-10-9-11-25(21-23)31(34)36-32(38)43-28-13-5-4-6-14-28)37(33(39)40)26-19-17-24(18-20-26)29-15-7-8-16-30(29)44(35,41)42/h4-11,13-21,27H,2-3,12,22H2,1H3,(H,39,40)(H2,34,36,38)(H2,35,41,42)
InChIKeyFOBOKTWNSAVBSB-UHFFFAOYSA-N
XLogP6.40
TPSA162.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 56.40
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]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173238264
1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173238122
(4-fluorophenyl) N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-pentylamino]benzenecarboximidoyl]carbamate
CID 173236743
[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
2,2,2-trichloroethyl N-[3-[[ethyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173237402
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
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
The IUPAC name of 1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid (CID 173238123) is 1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid.
What is the SMILES notation for 1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
The canonical SMILES for 1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid is [H]/N=C(\NC(=O)Oc1ccccc1)c1cccc(CC(CCCC)N(C(=O)O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
The InChIKey is FOBOKTWNSAVBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O6S/c1-2-3-12-27(22-23-10-9-11-25(21-23)31(34)36-32(38)43-28-13-5-4-6-14-28)37(33(39)40)26-19-17-24(18-20-26)29-15-7-8-16-30(29)44(35,41)42/h4-11,13-21,27H,2-3,12,22H2,1H3,(H,39,40)(H2,34,36,38)(H2,35,41,42).
What are the key properties of 1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid has a molecular weight of 614.72 g/mol, XLogP of 6.40, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-phenoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid is sourced from PubChem (CID 173238123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).