[4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid

C12H17N3O6S — CID 134526692

IUPAC[4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid
SMILESCOC(=O)NCC(=O)NCCc1ccc(NS(=O)(=O)O)cc1
InChIInChI=1S/C12H17N3O6S/c1-21-12(17)14-8-11(16)13-7-6-9-2-4-10(5-3-9)15-22(18,19)20/h2-5,15H,6-8H2,1H3,(H,13,16)(H,14,17)(H,18,19,20)
InChIKeyJDWSAFQHSNKKMX-UHFFFAOYSA-N
MW331.35 g/mol
LogP-0.08
Rot. Bonds7

About [4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid

[4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 134526692) has the molecular formula C12H17N3O6S and a molecular weight of 331.35 g/mol. Its IUPAC name is [4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID134526692
Molecular FormulaC12H17N3O6S
Molecular Weight331.35 g/mol
Exact Mass331.08
IUPAC Name[4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid
SMILESCOC(=O)NCC(=O)NCCc1ccc(NS(=O)(=O)O)cc1
InChIInChI=1S/C12H17N3O6S/c1-21-12(17)14-8-11(16)13-7-6-9-2-4-10(5-3-9)15-22(18,19)20/h2-5,15H,6-8H2,1H3,(H,13,16)(H,14,17)(H,18,19,20)
InChIKeyJDWSAFQHSNKKMX-UHFFFAOYSA-N
XLogP-0.08
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]carbamate
CID 112995851
methyl N-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]carbamate
CID 47308059
methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate
CID 58352957
2-(4-tert-butylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 109001296
methyl N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]carbamate
CID 112991092
N-[2-(4-methoxyphenyl)ethyl]-2-(phenylcarbamoylamino)acetamide
CID 42158481
methyl N-[2-[4-(5-ethoxypentylamino)phenyl]ethyl]carbamate
CID 90996161
methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
CID 68756324
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 27548820
methyl N-[[4-(2-chloroethyl)phenyl]sulfamoyl]carbamate
CID 114466351
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 126397504
methyl N-[2-[5-[(4-ethylphenyl)sulfamoyl]thiophen-2-yl]ethyl]carbamate
CID 119045359

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid (CID 134526692) is [4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid is COC(=O)NCC(=O)NCCc1ccc(NS(=O)(=O)O)cc1.
What is the InChIKey of [4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is JDWSAFQHSNKKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6S/c1-21-12(17)14-8-11(16)13-7-6-9-2-4-10(5-3-9)15-22(18,19)20/h2-5,15H,6-8H2,1H3,(H,13,16)(H,14,17)(H,18,19,20).
What are the key properties of [4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid?
[4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 331.35 g/mol, XLogP of -0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-(methoxycarbonylamino)acetyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 134526692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).