N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C19H27N3O5S — CID 98398128

IUPACN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C19H27N3O5S/c1-13(17-11-14-2-3-15(17)10-14)20-18-5-4-16(12-19(18)22(23)24)28(25,26)21-6-8-27-9-7-21/h4-5,12-15,17,20H,2-3,6-11H2,1H3/t13-,14+,15+,17+/m0/s1
InChIKeyFWBOHCNVWBDEKI-KLZNWCGWSA-N
MW409.51 g/mol
LogP2.85
Rot. Bonds6

About N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 98398128) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID98398128
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C19H27N3O5S/c1-13(17-11-14-2-3-15(17)10-14)20-18-5-4-16(12-19(18)22(23)24)28(25,26)21-6-8-27-9-7-21/h4-5,12-15,17,20H,2-3,6-11H2,1H3/t13-,14+,15+,17+/m0/s1
InChIKeyFWBOHCNVWBDEKI-KLZNWCGWSA-N
XLogP2.85
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160232
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2453465
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 129376517
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 4837472
4-(azepan-1-ylsulfonyl)-2-nitro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]aniline
CID 25337190
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline
CID 65341723
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 98288990
N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 96514639
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 98398128) is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is C[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is FWBOHCNVWBDEKI-KLZNWCGWSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-13(17-11-14-2-3-15(17)10-14)20-18-5-4-16(12-19(18)22(23)24)28(25,26)21-6-8-27-9-7-21/h4-5,12-15,17,20H,2-3,6-11H2,1H3/t13-,14+,15+,17+/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 409.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 98398128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).