N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride

C10H16BrClN2O2S — CID 120713137

IUPACN-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride
SMILESCc1cc(Br)cc(S(=O)(=O)N[C@@H](C)CN)c1.Cl
InChIInChI=1S/C10H15BrN2O2S.ClH/c1-7-3-9(11)5-10(4-7)16(14,15)13-8(2)6-12;/h3-5,8,13H,6,12H2,1-2H3;1H/t8-;/m0./s1
InChIKeyMSPYEQMYPFCFQN-QRPNPIFTSA-N
MW343.67 g/mol
LogP1.80
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride (PubChem CID 120713137) has the molecular formula C10H16BrClN2O2S and a molecular weight of 343.67 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride
PubChem CID120713137
Molecular FormulaC10H16BrClN2O2S
Molecular Weight343.67 g/mol
Exact Mass341.98
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride
SMILESCc1cc(Br)cc(S(=O)(=O)N[C@@H](C)CN)c1.Cl
InChIInChI=1S/C10H15BrN2O2S.ClH/c1-7-3-9(11)5-10(4-7)16(14,15)13-8(2)6-12;/h3-5,8,13H,6,12H2,1-2H3;1H/t8-;/m0./s1
InChIKeyMSPYEQMYPFCFQN-QRPNPIFTSA-N
XLogP1.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.67
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminohexan-2-yl)-3-bromo-5-methylbenzenesulfonamide;hydrochloride
CID 120712533
N-(2-aminoethyl)-3-bromo-5-methylbenzenesulfonamide
CID 120706185
N-[(2R)-1-aminopropan-2-yl]-2-bromo-4-methylbenzenesulfonamide
CID 104873294
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996
N-(1-aminopropan-2-yl)-3-bromo-N,5-dimethylbenzenesulfonamide
CID 120710578
N-(1-aminopropan-2-yl)-2-chloro-4-methylbenzenesulfonamide
CID 63732403
N-(1-aminopropan-2-yl)-4-bromo-2-chlorobenzenesulfonamide
CID 63733223
1-amino-N-(3-bromo-5-methylphenyl)propane-2-sulfonamide
CID 106089270
N-[(2R)-1-aminopropan-2-yl]-3,4-difluorobenzenesulfonamide
CID 104873374
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
CID 120713131
2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine
CID 104851447
3-bromo-N-cyclopropyl-5-methylbenzenesulfonamide
CID 82184304

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride (CID 120713137) is N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride is Cc1cc(Br)cc(S(=O)(=O)N[C@@H](C)CN)c1.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride?
The InChIKey is MSPYEQMYPFCFQN-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H15BrN2O2S.ClH/c1-7-3-9(11)5-10(4-7)16(14,15)13-8(2)6-12;/h3-5,8,13H,6,12H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride has a molecular weight of 343.67 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-3-bromo-5-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120713137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).