[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid

C20H24N4O5S — CID 167244848

IUPAC[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H24N4O5S/c1-20(2,3)29-19(25)23-17(18-21-15-6-4-5-7-16(15)22-18)12-13-8-10-14(11-9-13)24-30(26,27)28/h4-11,17,24H,12H2,1-3H3,(H,21,22)(H,23,25)(H,26,27,28)/t17-/m0/s1
InChIKeyWKNOESNIIWXING-KRWDZBQOSA-N
MW432.50 g/mol
LogP3.59
Rot. Bonds6

About [4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid (PubChem CID 167244848) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is [4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
PubChem CID167244848
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H24N4O5S/c1-20(2,3)29-19(25)23-17(18-21-15-6-4-5-7-16(15)22-18)12-13-8-10-14(11-9-13)24-30(26,27)28/h4-11,17,24H,12H2,1-3H3,(H,21,22)(H,23,25)(H,26,27,28)/t17-/m0/s1
InChIKeyWKNOESNIIWXING-KRWDZBQOSA-N
XLogP3.59
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.59
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

tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 131748710
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate
CID 131748708
tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 131748705
[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate
CID 87970143
[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167156187
N-[2-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40633986
[4-[2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 66766743
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid
CID 126737533
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid (CID 167244848) is [4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of [4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid?
The InChIKey is WKNOESNIIWXING-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-20(2,3)29-19(25)23-17(18-21-15-6-4-5-7-16(15)22-18)12-13-8-10-14(11-9-13)24-30(26,27)28/h4-11,17,24H,12H2,1-3H3,(H,21,22)(H,23,25)(H,26,27,28)/t17-/m0/s1.
What are the key properties of [4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid has a molecular weight of 432.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 167244848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).