N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide

C10H14ClN3O4S — CID 65193944

IUPACN-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
SMILESCCC(CN)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4S/c1-2-8(6-12)13-19(17,18)10-4-3-7(11)5-9(10)14(15)16/h3-5,8,13H,2,6,12H2,1H3
InChIKeyRDTTZKXWXNAWIN-UHFFFAOYSA-N
MW307.76 g/mol
LogP1.26
Rot. Bonds6

About N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide

N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide (PubChem CID 65193944) has the molecular formula C10H14ClN3O4S and a molecular weight of 307.76 g/mol. Its IUPAC name is N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
PubChem CID65193944
Molecular FormulaC10H14ClN3O4S
Molecular Weight307.76 g/mol
Exact Mass307.04
IUPAC NameN-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
SMILESCCC(CN)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4S/c1-2-8(6-12)13-19(17,18)10-4-3-7(11)5-9(10)14(15)16/h3-5,8,13H,2,6,12H2,1H3
InChIKeyRDTTZKXWXNAWIN-UHFFFAOYSA-N
XLogP1.26
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 51.26
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-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762
4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide
CID 62145819
4-chloro-N-(4-hydroxy-3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115754829
4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
CID 61124832
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 65193073
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119992978
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide
CID 167874755
N-(1-aminobutan-2-yl)-4-bromo-2-chlorobenzenesulfonamide
CID 65193946
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456

Frequently Asked Questions

What is the IUPAC name of N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide (CID 65193944) is N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide is CCC(CN)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide?
The InChIKey is RDTTZKXWXNAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O4S/c1-2-8(6-12)13-19(17,18)10-4-3-7(11)5-9(10)14(15)16/h3-5,8,13H,2,6,12H2,1H3.
What are the key properties of N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide?
N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide has a molecular weight of 307.76 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 65193944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).