(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide

C16H27ClN4O3S+2 — CID 9250051

IUPAC(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C16H25ClN4O3S/c1-12(21-9-7-20(4)8-10-21)16(22)18-13-5-6-14(17)15(11-13)25(23,24)19(2)3/h5-6,11-12H,7-10H2,1-4H3,(H,18,22)/p+2/t12-/m0/s1
InChIKeyVQLDTFDRBIGRAA-LBPRGKRZSA-P
MW390.94 g/mol
LogP-1.67
Rot. Bonds5

About (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide

(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide (PubChem CID 9250051) has the molecular formula C16H27ClN4O3S+2 and a molecular weight of 390.94 g/mol. Its IUPAC name is (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
PubChem CID9250051
Molecular FormulaC16H27ClN4O3S+2
Molecular Weight390.94 g/mol
Exact Mass390.15
IUPAC Name(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C16H25ClN4O3S/c1-12(21-9-7-20(4)8-10-21)16(22)18-13-5-6-14(17)15(11-13)25(23,24)19(2)3/h5-6,11-12H,7-10H2,1-4H3,(H,18,22)/p+2/t12-/m0/s1
InChIKeyVQLDTFDRBIGRAA-LBPRGKRZSA-P
XLogP-1.67
TPSA75.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(azocan-1-yl)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 9460403
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 8896302
2-[benzyl(methyl)amino]-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 18093868
2-(azepan-1-ium-1-yl)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
CID 7810608
(2R)-N-(4-acetylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 8896665
(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248339
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 9451643
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 43014157
2-(2-chloro-4-cyanophenoxy)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 24500716
(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide
CID 93235525
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[ethyl(thiophen-2-ylmethyl)amino]propanamide
CID 112798578
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 55845623

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
The IUPAC name of (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide (CID 9250051) is (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
The canonical SMILES for (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide is C[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
The InChIKey is VQLDTFDRBIGRAA-LBPRGKRZSA-P. The full InChI is InChI=1S/C16H25ClN4O3S/c1-12(21-9-7-20(4)8-10-21)16(22)18-13-5-6-14(17)15(11-13)25(23,24)19(2)3/h5-6,11-12H,7-10H2,1-4H3,(H,18,22)/p+2/t12-/m0/s1.
What are the key properties of (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide has a molecular weight of 390.94 g/mol, XLogP of -1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide is sourced from PubChem (CID 9250051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).