N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide

C20H22N4O3S — CID 18116527

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
SMILESC[C@H](NC(=O)CCNS(=O)(=O)/C=C/c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H22N4O3S/c1-15(20-23-17-9-5-6-10-18(17)24-20)22-19(25)11-13-21-28(26,27)14-12-16-7-3-2-4-8-16/h2-10,12,14-15,21H,11,13H2,1H3,(H,22,25)(H,23,24)/b14-12+/t15-/m0/s1
InChIKeyLRMDHBRRSWAGIQ-ZQHYZAEZSA-N
MW398.49 g/mol
LogP2.72
Rot. Bonds8

About N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide (PubChem CID 18116527) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
PubChem CID18116527
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
SMILESC[C@H](NC(=O)CCNS(=O)(=O)/C=C/c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H22N4O3S/c1-15(20-23-17-9-5-6-10-18(17)24-20)22-19(25)11-13-21-28(26,27)14-12-16-7-3-2-4-8-16/h2-10,12,14-15,21H,11,13H2,1H3,(H,22,25)(H,23,24)/b14-12+/t15-/m0/s1
InChIKeyLRMDHBRRSWAGIQ-ZQHYZAEZSA-N
XLogP2.72
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-yl)-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
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N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
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N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
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N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
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N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629
N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 18116431
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
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N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide (CID 18116527) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide is C[C@H](NC(=O)CCNS(=O)(=O)/C=C/c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide?
The InChIKey is LRMDHBRRSWAGIQ-ZQHYZAEZSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-15(20-23-17-9-5-6-10-18(17)24-20)22-19(25)11-13-21-28(26,27)14-12-16-7-3-2-4-8-16/h2-10,12,14-15,21H,11,13H2,1H3,(H,22,25)(H,23,24)/b14-12+/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide has a molecular weight of 398.49 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide is sourced from PubChem (CID 18116527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).