N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide

C23H31N5O3S2 — CID 30798940

IUPACN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(N(CC)C(C)C)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H31N5O3S2/c1-5-13-28-21-12-11-19(33(24,30)31)14-20(21)26-23(28)32-15-22(29)25-17-7-9-18(10-8-17)27(6-2)16(3)4/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,25,29)(H2,24,30,31)
InChIKeyIKVNYCGPNIZAPI-UHFFFAOYSA-N
MW489.67 g/mol
LogP4.06
Rot. Bonds10

About N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 30798940) has the molecular formula C23H31N5O3S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID30798940
Molecular FormulaC23H31N5O3S2
Molecular Weight489.67 g/mol
Exact Mass489.19
IUPAC NameN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(N(CC)C(C)C)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H31N5O3S2/c1-5-13-28-21-12-11-19(33(24,30)31)14-20(21)26-23(28)32-15-22(29)25-17-7-9-18(10-8-17)27(6-2)16(3)4/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,25,29)(H2,24,30,31)
InChIKeyIKVNYCGPNIZAPI-UHFFFAOYSA-N
XLogP4.06
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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(2R)-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-sulfamoylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide (CID 30798940) is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide is CCCn1c(SCC(=O)Nc2ccc(N(CC)C(C)C)cc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is IKVNYCGPNIZAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S2/c1-5-13-28-21-12-11-19(33(24,30)31)14-20(21)26-23(28)32-15-22(29)25-17-7-9-18(10-8-17)27(6-2)16(3)4/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,25,29)(H2,24,30,31).
What are the key properties of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 489.67 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 30798940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).