N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline

C14H16BrN3O5S — CID 170353120

IUPACN-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESC#CN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C14H16BrN3O5S/c1-2-16(6-5-15)13-4-3-12(18(19)20)11-14(13)24(21,22)17-7-9-23-10-8-17/h1,3-4,11H,5-10H2
InChIKeyFSHRCLRNIRBKMF-UHFFFAOYSA-N
MW418.27 g/mol
LogP1.41
Rot. Bonds6

About N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 170353120) has the molecular formula C14H16BrN3O5S and a molecular weight of 418.27 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID170353120
Molecular FormulaC14H16BrN3O5S
Molecular Weight418.27 g/mol
Exact Mass417.00
IUPAC NameN-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESC#CN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C14H16BrN3O5S/c1-2-16(6-5-15)13-4-3-12(18(19)20)11-14(13)24(21,22)17-7-9-23-10-8-17/h1,3-4,11H,5-10H2
InChIKeyFSHRCLRNIRBKMF-UHFFFAOYSA-N
XLogP1.41
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline
CID 156676449
N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 156676471
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 26453025
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4820104
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133431010
2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
CID 27002680
N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline
CID 156676530
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 55828668

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 170353120) is N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline is C#CN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is FSHRCLRNIRBKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O5S/c1-2-16(6-5-15)13-4-3-12(18(19)20)11-14(13)24(21,22)17-7-9-23-10-8-17/h1,3-4,11H,5-10H2.
What are the key properties of N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline has a molecular weight of 418.27 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 170353120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).