N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide

C10H14ClN3O4S — CID 120713189

IUPACN-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N[C@@H](C)CN)c1
InChIInChI=1S/C10H14ClN3O4S/c1-6-3-8(14(15)16)10(11)9(4-6)19(17,18)13-7(2)5-12/h3-4,7,13H,5,12H2,1-2H3/t7-/m0/s1
InChIKeyRKQMIMIGMYVHKX-ZETCQYMHSA-N
MW307.76 g/mol
LogP1.18
Rot. Bonds5

About N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide

N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide (PubChem CID 120713189) has the molecular formula C10H14ClN3O4S and a molecular weight of 307.76 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide
PubChem CID120713189
Molecular FormulaC10H14ClN3O4S
Molecular Weight307.76 g/mol
Exact Mass307.04
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N[C@@H](C)CN)c1
InChIInChI=1S/C10H14ClN3O4S/c1-6-3-8(14(15)16)10(11)9(4-6)19(17,18)13-7(2)5-12/h3-4,7,13H,5,12H2,1-2H3/t7-/m0/s1
InChIKeyRKQMIMIGMYVHKX-ZETCQYMHSA-N
XLogP1.18
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 104873357
N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120706813
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide
CID 120710635
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710634
N-(1-aminopropan-2-yl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742339
N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
CID 98542426
2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 63839177
N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710284
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide
CID 120707340
N-(1-aminopropan-2-yl)-2-chloro-4-methylbenzenesulfonamide
CID 63732403
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide (CID 120713189) is N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N[C@@H](C)CN)c1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide?
The InChIKey is RKQMIMIGMYVHKX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14ClN3O4S/c1-6-3-8(14(15)16)10(11)9(4-6)19(17,18)13-7(2)5-12/h3-4,7,13H,5,12H2,1-2H3/t7-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide?
N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide has a molecular weight of 307.76 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 120713189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).