2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide

C12H18N2O4S2 — CID 62145505

IUPAC2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
SMILESCN(CC1CC1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C12H18N2O4S2/c1-14(8-9-3-4-9)20(17,18)12-7-10(19(2,15)16)5-6-11(12)13/h5-7,9H,3-4,8,13H2,1-2H3
InChIKeyDDJLRBIIQPFKMC-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.70
Rot. Bonds5

About 2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide

2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide (PubChem CID 62145505) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
PubChem CID62145505
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
SMILESCN(CC1CC1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1N
InChIInChI=1S/C12H18N2O4S2/c1-14(8-9-3-4-9)20(17,18)12-7-10(19(2,15)16)5-6-11(12)13/h5-7,9H,3-4,8,13H2,1-2H3
InChIKeyDDJLRBIIQPFKMC-UHFFFAOYSA-N
XLogP0.70
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(cyclobutylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 62856614
2-amino-N-cyclopropyl-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 62143938
2-amino-N-(cyclopropylmethyl)-N,4,5-trimethylbenzenesulfonamide
CID 60985638
2-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 79377506
3-amino-N-(cyclopropylmethyl)-N,2,5-trimethylbenzenesulfonamide
CID 79889318
2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725917
4-N-(cyclopropylmethyl)-4-N-methylbenzene-1,4-disulfonamide
CID 47291841
2-amino-4-cyano-N-(cyclopropylmethyl)-N-methylbenzenesulfonamide
CID 64900648
3-amino-N-(cyclobutylmethyl)-4-ethyl-N-methylbenzenesulfonamide
CID 62860940
3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide
CID 54904750
3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675324
2-amino-N-(1-cyclopropylpropan-2-yl)-5-methylsulfonylbenzenesulfonamide
CID 63994997

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide (CID 62145505) is 2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide is CN(CC1CC1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1N.
What is the InChIKey of 2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
The InChIKey is DDJLRBIIQPFKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-14(8-9-3-4-9)20(17,18)12-7-10(19(2,15)16)5-6-11(12)13/h5-7,9H,3-4,8,13H2,1-2H3.
What are the key properties of 2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide?
2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide has a molecular weight of 318.42 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclopropylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 62145505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).