2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide

C13H19N3O4S — CID 62152236

IUPAC2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CC1CC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H19N3O4S/c1-9(2)15(8-10-3-4-10)21(19,20)13-7-11(16(17)18)5-6-12(13)14/h5-7,9-10H,3-4,8,14H2,1-2H3
InChIKeyANCJJKQLBQRUJB-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.99
Rot. Bonds6

About 2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide

2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 62152236) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID62152236
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CC1CC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H19N3O4S/c1-9(2)15(8-10-3-4-10)21(19,20)13-7-11(16(17)18)5-6-12(13)14/h5-7,9-10H,3-4,8,14H2,1-2H3
InChIKeyANCJJKQLBQRUJB-UHFFFAOYSA-N
XLogP1.99
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 62143955
4-amino-N-(cyclopropylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 55001042
2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline
CID 64522633
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol
CID 62163311
N-(cyclopropylmethyl)-2-hydrazinyl-N-methyl-4-nitrobenzenesulfonamide
CID 60985425
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
1-(2-amino-5-nitrophenyl)sulfonylethanol
CID 67948143
5-amino-N-(cyclopropylmethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 65021026
2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 62145505
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
4-(aminomethyl)-N-(cyclopropylmethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 106996837
N-(cyclopropylmethyl)-2-hydrazinyl-N-propan-2-ylbenzenesulfonamide
CID 55000451

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide (CID 62152236) is 2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)N(CC1CC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ANCJJKQLBQRUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9(2)15(8-10-3-4-10)21(19,20)13-7-11(16(17)18)5-6-12(13)14/h5-7,9-10H,3-4,8,14H2,1-2H3.
What are the key properties of 2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide?
2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 62152236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).