2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide

C17H20Cl2N2O4S2 — CID 30964005

IUPAC2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIInChI=1S/C17H20Cl2N2O4S2/c1-10-9-15(18)11(2)17(16(10)19)27(24,25)21(4)12(3)13-5-7-14(8-6-13)26(20,22)23/h5-9,12H,1-4H3,(H2,20,22,23)/t12-/m0/s1
InChIKeyQFJCVZLRCYMXRT-LBPRGKRZSA-N
MW451.40 g/mol
LogP3.64
Rot. Bonds5

About 2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide

2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (PubChem CID 30964005) has the molecular formula C17H20Cl2N2O4S2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
PubChem CID30964005
Molecular FormulaC17H20Cl2N2O4S2
Molecular Weight451.40 g/mol
Exact Mass450.02
IUPAC Name2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIInChI=1S/C17H20Cl2N2O4S2/c1-10-9-15(18)11(2)17(16(10)19)27(24,25)21(4)12(3)13-5-7-14(8-6-13)26(20,22)23/h5-9,12H,1-4H3,(H2,20,22,23)/t12-/m0/s1
InChIKeyQFJCVZLRCYMXRT-LBPRGKRZSA-N
XLogP3.64
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46820889
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
CID 62626066
N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46633654
4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide
CID 30963940
2-methoxy-N,5-dimethyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 8801941
N-(2-aminoethyl)-2,5-dichloro-N,3,6-trimethylbenzenesulfonamide
CID 55104182
lithium 2,5-dichloro-3,6-dimethylbenzenesulfonate
CID 162685742
4-(2-methoxyethoxy)-N,3-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 55639511
3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 55556491
lithium;2,5-dichloro-3,6-dimethylbenzenesulfonic acid;hydride
CID 174049527
3-(2,4-dimethylphenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 51292168
3-chloro-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 46635500

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (CID 30964005) is 2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is Cc1cc(Cl)c(C)c(S(=O)(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1Cl.
What is the InChIKey of 2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The InChIKey is QFJCVZLRCYMXRT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20Cl2N2O4S2/c1-10-9-15(18)11(2)17(16(10)19)27(24,25)21(4)12(3)13-5-7-14(8-6-13)26(20,22)23/h5-9,12H,1-4H3,(H2,20,22,23)/t12-/m0/s1.
What are the key properties of 2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide has a molecular weight of 451.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 30964005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).