[2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate

C25H27N5O6S — CID 87768684

IUPAC[2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)Oc3ccc4nc(NC(=O)NCCCO)[nH]c4c3)cc2)cc1
InChIInChI=1S/C25H27N5O6S/c1-35-19-7-3-17(4-8-19)16-27-18-5-10-21(11-6-18)37(33,34)36-20-9-12-22-23(15-20)29-24(28-22)30-25(32)26-13-2-14-31/h3-12,15,27,31H,2,13-14,16H2,1H3,(H3,26,28,29,30,32)
InChIKeyVQDWVPDPOKTASA-UHFFFAOYSA-N
MW525.59 g/mol
LogP3.46
Rot. Bonds11

About [2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate

[2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate (PubChem CID 87768684) has the molecular formula C25H27N5O6S and a molecular weight of 525.59 g/mol. Its IUPAC name is [2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate.

Molecular Properties

Compound Name[2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate
PubChem CID87768684
Molecular FormulaC25H27N5O6S
Molecular Weight525.59 g/mol
Exact Mass525.17
IUPAC Name[2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate
SMILESCOc1ccc(CNc2ccc(S(=O)(=O)Oc3ccc4nc(NC(=O)NCCCO)[nH]c4c3)cc2)cc1
InChIInChI=1S/C25H27N5O6S/c1-35-19-7-3-17(4-8-19)16-27-18-5-10-21(11-6-18)37(33,34)36-20-9-12-22-23(15-20)29-24(28-22)30-25(32)26-13-2-14-31/h3-12,15,27,31H,2,13-14,16H2,1H3,(H3,26,28,29,30,32)
InChIKeyVQDWVPDPOKTASA-UHFFFAOYSA-N
XLogP3.46
TPSA154.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate
CID 87767910
[2-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
CID 87767268
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 12018371
[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
CID 22146880
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate
CID 22146847
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996
[6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid
CID 141064838
[2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 87123396
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
CID 22147000
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
CID 12018856
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate
CID 87767692
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate
CID 22146914

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate?
The IUPAC name of [2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate (CID 87768684) is [2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate.
What is the SMILES notation for [2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate?
The canonical SMILES for [2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate is COc1ccc(CNc2ccc(S(=O)(=O)Oc3ccc4nc(NC(=O)NCCCO)[nH]c4c3)cc2)cc1.
What is the InChIKey of [2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate?
The InChIKey is VQDWVPDPOKTASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O6S/c1-35-19-7-3-17(4-8-19)16-27-18-5-10-21(11-6-18)37(33,34)36-20-9-12-22-23(15-20)29-24(28-22)30-25(32)26-13-2-14-31/h3-12,15,27,31H,2,13-14,16H2,1H3,(H3,26,28,29,30,32).
What are the key properties of [2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate?
[2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate has a molecular weight of 525.59 g/mol, XLogP of 3.46, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxypropylcarbamoylamino)-3H-benzimidazol-5-yl] 4-[(4-methoxyphenyl)methylamino]benzenesulfonate is sourced from PubChem (CID 87768684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).