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

C27H30N4O6S — CID 173238122

IUPAC1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
SMILES[H]/N=C(\NC(=O)OC)c1cccc(CC(CCC)N(C(=O)O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C27H30N4O6S/c1-3-7-22(17-18-8-6-9-20(16-18)25(28)30-26(32)37-2)31(27(33)34)21-14-12-19(13-15-21)23-10-4-5-11-24(23)38(29,35)36/h4-6,8-16,22H,3,7,17H2,1-2H3,(H,33,34)(H2,28,30,32)(H2,29,35,36)
InChIKeyKYHXDAQYJYHFSU-UHFFFAOYSA-N
MW538.63 g/mol
LogP4.58
Rot. Bonds9

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

1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid (PubChem CID 173238122) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid.

Molecular Properties

Compound Name1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
PubChem CID173238122
Molecular FormulaC27H30N4O6S
Molecular Weight538.63 g/mol
Exact Mass538.19
IUPAC Name1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
SMILES[H]/N=C(\NC(=O)OC)c1cccc(CC(CCC)N(C(=O)O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C27H30N4O6S/c1-3-7-22(17-18-8-6-9-20(16-18)25(28)30-26(32)37-2)31(27(33)34)21-14-12-19(13-15-21)23-10-4-5-11-24(23)38(29,35)36/h4-6,8-16,22H,3,7,17H2,1-2H3,(H,33,34)(H2,28,30,32)(H2,29,35,36)
InChIKeyKYHXDAQYJYHFSU-UHFFFAOYSA-N
XLogP4.58
TPSA162.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 54.58
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-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
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
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-(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
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]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
The IUPAC name of 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid (CID 173238122) is 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid.
What is the SMILES notation for 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
The canonical SMILES for 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid is [H]/N=C(\NC(=O)OC)c1cccc(CC(CCC)N(C(=O)O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
The InChIKey is KYHXDAQYJYHFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-3-7-22(17-18-8-6-9-20(16-18)25(28)30-26(32)37-2)31(27(33)34)21-14-12-19(13-15-21)23-10-4-5-11-24(23)38(29,35)36/h4-6,8-16,22H,3,7,17H2,1-2H3,(H,33,34)(H2,28,30,32)(H2,29,35,36).
What are the key properties of 1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid?
1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid has a molecular weight of 538.63 g/mol, XLogP of 4.58, 9 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]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid is sourced from PubChem (CID 173238122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).