[3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid

C18H21N5O4S — CID 154632175

IUPAC[3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid
SMILESCNC(=O)CC(Nc1nc2ccccc2[nH]1)c1cccc(N(C)S(=O)(=O)O)c1
InChIInChI=1S/C18H21N5O4S/c1-19-17(24)11-16(22-18-20-14-8-3-4-9-15(14)21-18)12-6-5-7-13(10-12)23(2)28(25,26)27/h3-10,16H,11H2,1-2H3,(H,19,24)(H2,20,21,22)(H,25,26,27)
InChIKeyDAQZGVYGDWCZKB-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.09
Rot. Bonds7

About [3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid

[3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid (PubChem CID 154632175) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is [3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid.

Molecular Properties

Compound Name[3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid
PubChem CID154632175
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name[3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid
SMILESCNC(=O)CC(Nc1nc2ccccc2[nH]1)c1cccc(N(C)S(=O)(=O)O)c1
InChIInChI=1S/C18H21N5O4S/c1-19-17(24)11-16(22-18-20-14-8-3-4-9-15(14)21-18)12-6-5-7-13(10-12)23(2)28(25,26)27/h3-10,16H,11H2,1-2H3,(H,19,24)(H2,20,21,22)(H,25,26,27)
InChIKeyDAQZGVYGDWCZKB-UHFFFAOYSA-N
XLogP2.09
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of [3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid?
The IUPAC name of [3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid (CID 154632175) is [3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid.
What is the SMILES notation for [3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid?
The canonical SMILES for [3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid is CNC(=O)CC(Nc1nc2ccccc2[nH]1)c1cccc(N(C)S(=O)(=O)O)c1.
What is the InChIKey of [3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid?
The InChIKey is DAQZGVYGDWCZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-19-17(24)11-16(22-18-20-14-8-3-4-9-15(14)21-18)12-6-5-7-13(10-12)23(2)28(25,26)27/h3-10,16H,11H2,1-2H3,(H,19,24)(H2,20,21,22)(H,25,26,27).
What are the key properties of [3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid?
[3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid has a molecular weight of 403.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(1H-benzimidazol-2-ylamino)-3-(methylamino)-3-oxopropyl]phenyl]-methylsulfamic acid is sourced from PubChem (CID 154632175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).