2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate

C21H27N3O7S2 — CID 158338677

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate
SMILESCCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O7S2/c1-3-11-22(13-14-31-32(2,27)28)20-9-8-19(24(25)26)15-21(20)33(29,30)23-12-10-17-6-4-5-7-18(17)16-23/h4-9,15H,3,10-14,16H2,1-2H3
InChIKeySXWIHLBSHMKYTN-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.53
Rot. Bonds10

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate

2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate (PubChem CID 158338677) has the molecular formula C21H27N3O7S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate
PubChem CID158338677
Molecular FormulaC21H27N3O7S2
Molecular Weight497.60 g/mol
Exact Mass497.13
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate
SMILESCCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O7S2/c1-3-11-22(13-14-31-32(2,27)28)20-9-8-19(24(25)26)15-21(20)33(29,30)23-12-10-17-6-4-5-7-18(17)16-23/h4-9,15H,3,10-14,16H2,1-2H3
InChIKeySXWIHLBSHMKYTN-UHFFFAOYSA-N
XLogP2.53
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-[(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 158338676
2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
2-[N-(2-bromoethyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(7,8-dihydro-5H-1,6-naphthyridin-6-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-4-nitroanilino]ethyl methanesulfonate
CID 157211566
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid
CID 175069889
3-[2-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]propane-1-sulfonic acid;3-[2-(4-methylpiperazin-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]propane-1-sulfonic acid
CID 157251023
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-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676447
2-[N-(2-methylsulfonyloxyethyl)-4-nitro-2-(piperazin-1-ylmethylsulfonyl)anilino]ethyl methanesulfonate
CID 139535344
2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-6-ethynyl-4-nitro-N,N-dipropylaniline
CID 176780813
N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 156676471
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate (CID 158338677) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate is CCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate?
The InChIKey is SXWIHLBSHMKYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S2/c1-3-11-22(13-14-31-32(2,27)28)20-9-8-19(24(25)26)15-21(20)33(29,30)23-12-10-17-6-4-5-7-18(17)16-23/h4-9,15H,3,10-14,16H2,1-2H3.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate?
2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate has a molecular weight of 497.60 g/mol, XLogP of 2.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate is sourced from PubChem (CID 158338677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).