(1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine

C17H16N2O4S — CID 124861826

IUPAC(1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1N[C@@H]1[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C17H16N2O4S/c1-24(22,23)15-9-11(19(20)21)6-7-14(15)18-17-13-8-10-4-2-3-5-12(10)16(13)17/h2-7,9,13,16-18H,8H2,1H3/t13-,16+,17+/m0/s1
InChIKeyJVDIDQUKWIFDCW-IAOVAPTHSA-N
MW344.39 g/mol
LogP2.75
Rot. Bonds4

About (1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine

(1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine (PubChem CID 124861826) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is (1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine.

Molecular Properties

Compound Name(1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine
PubChem CID124861826
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1N[C@@H]1[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C17H16N2O4S/c1-24(22,23)15-9-11(19(20)21)6-7-14(15)18-17-13-8-10-4-2-3-5-12(10)16(13)17/h2-7,9,13,16-18H,8H2,1H3/t13-,16+,17+/m0/s1
InChIKeyJVDIDQUKWIFDCW-IAOVAPTHSA-N
XLogP2.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
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

(1R,1aS,6aR)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine
CID 124861827
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-fluoro-4-nitroaniline
CID 133375584
4-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-3-nitrobenzenesulfonamide
CID 133387471
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-2-methylsulfonylaniline
CID 133375641
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide
CID 84599425
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
CID 66095323
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-nitrophenyl)acetamide
CID 122137963
N-[2,4-bis(methylsulfonyl)phenyl]-2-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 133431004
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061208
4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
CID 62506812
N-(2-methyl-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43719937

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine?
The IUPAC name of (1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine (CID 124861826) is (1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine.
What is the SMILES notation for (1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine?
The canonical SMILES for (1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine is CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N[C@@H]1[C@H]2Cc3ccccc3[C@H]21.
What is the InChIKey of (1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine?
The InChIKey is JVDIDQUKWIFDCW-IAOVAPTHSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-24(22,23)15-9-11(19(20)21)6-7-14(15)18-17-13-8-10-4-2-3-5-12(10)16(13)17/h2-7,9,13,16-18H,8H2,1H3/t13-,16+,17+/m0/s1.
What are the key properties of (1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine?
(1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine has a molecular weight of 344.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,6aS)-N-(2-methylsulfonyl-4-nitrophenyl)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine is sourced from PubChem (CID 124861826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).