3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid

C14H21N3O6S — CID 108864331

IUPAC3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C14H21N3O6S/c1-14(2,3)23-13(19)16-8-7-15-12(18)17-10-5-4-6-11(9-10)24(20,21)22/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H2,15,17,18)(H,20,21,22)
InChIKeyKZKPLUBKXVQFOZ-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.58
Rot. Bonds5

About 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid

3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid (PubChem CID 108864331) has the molecular formula C14H21N3O6S and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid
PubChem CID108864331
Molecular FormulaC14H21N3O6S
Molecular Weight359.40 g/mol
Exact Mass359.12
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C14H21N3O6S/c1-14(2,3)23-13(19)16-8-7-15-12(18)17-10-5-4-6-11(9-10)24(20,21)22/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H2,15,17,18)(H,20,21,22)
InChIKeyKZKPLUBKXVQFOZ-UHFFFAOYSA-N
XLogP1.58
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-Butan-2-yl-3-(3-sulfamoylphenyl)urea
CID 47186002
tert-butyl N-[4-oxo-4-(3-sulfamoylanilino)butyl]carbamate
CID 118707458
(2S)-2-amino-3-{[(3-sulfophenyl)carbamoyl]amino}propanoic acid
CID 88905973
tert-butyl N-(3-(chlorosulfonyl)phenyl)carbamate
CID 53439125
Tert-butyl 4-[4-(cyanomethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954610
Tert-butyl 3-[[5-(dimethylsulfamoyl)-2-fluorophenyl]carbamoylamino]azetidine-1-carboxylate
CID 72105724
1-(3-Fluorosulfonylphenyl)-3-hexylurea
CID 4137554
tert-butyl N-[5-(dimethylsulfamoyl)-2-fluorophenyl]carbamate
CID 162439788
tert-butyl (3R)-3-(3-fluorosulfonylanilino)piperidine-1-carboxylate
CID 170566614
Tert-butyl 2-(3-phenylureido)ethylcarbamate
CID 2795720
3-(Ethylcarbamoylamino)benzenesulfonyl fluoride
CID 4609342
tert-butyl N-[2-cyclopropyl-2-[[3-(difluoromethylsulfonyl)phenyl]carbamoylamino]propyl]carbamate
CID 71852357

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid (CID 108864331) is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid is CC(C)(C)OC(=O)NCCNC(=O)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid?
The InChIKey is KZKPLUBKXVQFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6S/c1-14(2,3)23-13(19)16-8-7-15-12(18)17-10-5-4-6-11(9-10)24(20,21)22/h4-6,9H,7-8H2,1-3H3,(H,16,19)(H2,15,17,18)(H,20,21,22).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid?
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid has a molecular weight of 359.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108864331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).