[6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid

C20H25N5O5S — CID 141064838

IUPAC[6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid
SMILESCCN(CC)CCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)O)[nH]c3c2)cc1
InChIInChI=1S/C20H25N5O5S/c1-3-25(4-2)12-11-21-14-5-8-16(9-6-14)31(28,29)30-15-7-10-17-18(13-15)23-19(22-17)24-20(26)27/h5-10,13,21H,3-4,11-12H2,1-2H3,(H,26,27)(H2,22,23,24)
InChIKeyKAMXAYWZMDBNBF-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.17
Rot. Bonds10

About [6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid

[6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 141064838) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is [6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid
PubChem CID141064838
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name[6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid
SMILESCCN(CC)CCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)O)[nH]c3c2)cc1
InChIInChI=1S/C20H25N5O5S/c1-3-25(4-2)12-11-21-14-5-8-16(9-6-14)31(28,29)30-15-7-10-17-18(13-15)23-19(22-17)24-20(26)27/h5-10,13,21H,3-4,11-12H2,1-2H3,(H,26,27)(H2,22,23,24)
InChIKeyKAMXAYWZMDBNBF-UHFFFAOYSA-N
XLogP3.17
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid (CID 141064838) is [6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid is CCN(CC)CCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)O)[nH]c3c2)cc1.
What is the InChIKey of [6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is KAMXAYWZMDBNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-3-25(4-2)12-11-21-14-5-8-16(9-6-14)31(28,29)30-15-7-10-17-18(13-15)23-19(22-17)24-20(26)27/h5-10,13,21H,3-4,11-12H2,1-2H3,(H,26,27)(H2,22,23,24).
What are the key properties of [6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid?
[6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 447.52 g/mol, XLogP of 3.17, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 141064838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).