N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide

C14H18N2O4S — CID 7064921

IUPACN-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C14H18N2O4S/c17-16(18)13-3-5-14(6-4-13)21(19,20)15-9-12-8-10-1-2-11(12)7-10/h3-6,10-12,15H,1-2,7-9H2/t10-,11-,12+/m0/s1
InChIKeyPQPQVZIFCZGIFQ-SDDRHHMPSA-N
MW310.38 g/mol
LogP2.31
Rot. Bonds5

About N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide

N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide (PubChem CID 7064921) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide
PubChem CID7064921
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC NameN-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C14H18N2O4S/c17-16(18)13-3-5-14(6-4-13)21(19,20)15-9-12-8-10-1-2-11(12)7-10/h3-6,10-12,15H,1-2,7-9H2/t10-,11-,12+/m0/s1
InChIKeyPQPQVZIFCZGIFQ-SDDRHHMPSA-N
XLogP2.31
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-bicyclo[2.2.1]heptanylmethyl)-4-nitrobenzenesulfonamide
CID 4003655
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-methoxybenzenesulfonamide
CID 40597436
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
CID 7462489
N-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfamoyl]phenyl]acetamide
CID 7309353
4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide
CID 81441291
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(methylamino)pyrimidine-5-sulfonamide
CID 63684841
2-(2-bicyclo[2.2.1]heptanyl)-N-[4-(cyclopropylmethylsulfamoyl)phenyl]acetamide
CID 78863206
4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887533
N-[(2S)-2-amino-2-cyclopropylethyl]-4-nitrobenzenesulfonamide
CID 99625428
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(2-cyanophenyl)methanesulfonamide
CID 63683358
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 7325644

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide (CID 7064921) is N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide?
The InChIKey is PQPQVZIFCZGIFQ-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-16(18)13-3-5-14(6-4-13)21(19,20)15-9-12-8-10-1-2-11(12)7-10/h3-6,10-12,15H,1-2,7-9H2/t10-,11-,12+/m0/s1.
What are the key properties of N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide?
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 7064921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).