N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride

C12H18BrClN2O3S — CID 119407314

IUPACN-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
SMILESCl.NCCCNC(=O)CS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O3S.ClH/c13-11-4-1-3-10(7-11)8-19(17,18)9-12(16)15-6-2-5-14;/h1,3-4,7H,2,5-6,8-9,14H2,(H,15,16);1H
InChIKeyNUMLPZWMKALPND-UHFFFAOYSA-N
MW385.71 g/mol
LogP1.25
Rot. Bonds7

About N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride

N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride (PubChem CID 119407314) has the molecular formula C12H18BrClN2O3S and a molecular weight of 385.71 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
PubChem CID119407314
Molecular FormulaC12H18BrClN2O3S
Molecular Weight385.71 g/mol
Exact Mass383.99
IUPAC NameN-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
SMILESCl.NCCCNC(=O)CS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O3S.ClH/c13-11-4-1-3-10(7-11)8-19(17,18)9-12(16)15-6-2-5-14;/h1,3-4,7H,2,5-6,8-9,14H2,(H,15,16);1H
InChIKeyNUMLPZWMKALPND-UHFFFAOYSA-N
XLogP1.25
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.71
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide
CID 119384113
N-(1-amino-4-methylpentan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119587419
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119607578
2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55573485
N-(2-aminoethyl)-3-(3-bromophenyl)propanamide
CID 94697075
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119574464
N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 86923016
(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
CID 119368324
N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
CID 47155845
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
2-[(3-bromophenyl)methylsulfonyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 60573938

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride (CID 119407314) is N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride is Cl.NCCCNC(=O)CS(=O)(=O)Cc1cccc(Br)c1.
What is the InChIKey of N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride?
The InChIKey is NUMLPZWMKALPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S.ClH/c13-11-4-1-3-10(7-11)8-19(17,18)9-12(16)15-6-2-5-14;/h1,3-4,7H,2,5-6,8-9,14H2,(H,15,16);1H.
What are the key properties of N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride?
N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride has a molecular weight of 385.71 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride is sourced from PubChem (CID 119407314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).