2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride

C19H23ClN4O3S — CID 119957205

IUPAC2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCS(=O)(=O)CCC(N)C(=O)NCc1ccc(-c2nc3ccccc3[nH]2)cc1.Cl
InChIInChI=1S/C19H22N4O3S.ClH/c1-27(25,26)11-10-15(20)19(24)21-12-13-6-8-14(9-7-13)18-22-16-4-2-3-5-17(16)23-18;/h2-9,15H,10-12,20H2,1H3,(H,21,24)(H,22,23);1H
InChIKeyBPYMLPRUPVOSNB-UHFFFAOYSA-N
MW422.94 g/mol
LogP2.03
Rot. Bonds7

About 2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride

2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride (PubChem CID 119957205) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is 2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride
PubChem CID119957205
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC Name2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCS(=O)(=O)CCC(N)C(=O)NCc1ccc(-c2nc3ccccc3[nH]2)cc1.Cl
InChIInChI=1S/C19H22N4O3S.ClH/c1-27(25,26)11-10-15(20)19(24)21-12-13-6-8-14(9-7-13)18-22-16-4-2-3-5-17(16)23-18;/h2-9,15H,10-12,20H2,1H3,(H,21,24)(H,22,23);1H
InChIKeyBPYMLPRUPVOSNB-UHFFFAOYSA-N
XLogP2.03
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2,6-diamino-N-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]methyl]hexanamide
CID 167774989
2-amino-4-methylsulfonyl-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 119956525
[4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid
CID 146417937
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(methylsulfonylmethyl)benzamide
CID 26264601
2-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975904
2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119957521
5-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-benzyl-3-methylpyrazole-4-carboxamide
CID 154859017
3-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119771116
N-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
CID 44524509
(2S,5R)-5-[[4-(1H-benzimidazol-2-yl)phenyl]methylcarbamoyl]oxolane-2-carboxylic acid
CID 167837210
3-[4-(1H-benzimidazol-2-yl)phenyl]propanoic acid
CID 122561896
2-amino-4-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 61284119

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of 2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride (CID 119957205) is 2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride is CS(=O)(=O)CCC(N)C(=O)NCc1ccc(-c2nc3ccccc3[nH]2)cc1.Cl.
What is the InChIKey of 2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride?
The InChIKey is BPYMLPRUPVOSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S.ClH/c1-27(25,26)11-10-15(20)19(24)21-12-13-6-8-14(9-7-13)18-22-16-4-2-3-5-17(16)23-18;/h2-9,15H,10-12,20H2,1H3,(H,21,24)(H,22,23);1H.
What are the key properties of 2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride?
2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride has a molecular weight of 422.94 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-4-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 119957205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).