(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

C20H25N3O5S — CID 26012390

IUPAC(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O5S/c1-13-5-7-16(29(25,26)23(3)4)10-17(13)22-20(24)14(2)21-11-15-6-8-18-19(9-15)28-12-27-18/h5-10,14,21H,11-12H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyNXGKBVXLNNNIOJ-AWEZNQCLSA-N
MW419.50 g/mol
LogP2.09
Rot. Bonds7

About (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide (PubChem CID 26012390) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
PubChem CID26012390
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O5S/c1-13-5-7-16(29(25,26)23(3)4)10-17(13)22-20(24)14(2)21-11-15-6-8-18-19(9-15)28-12-27-18/h5-10,14,21H,11-12H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyNXGKBVXLNNNIOJ-AWEZNQCLSA-N
XLogP2.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-sulfamoylphenyl)propanamide
CID 4845099
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(methylamino)propanamide
CID 60638627
(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41143433
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
(2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 9391020
2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
CID 60720092
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methylphenyl)propanamide
CID 26374871
N-(1,3-benzodioxol-5-yl)-2-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 110674563
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide
CID 17490574
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pentanamide
CID 107569318
3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 57405504

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide (CID 26012390) is (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The InChIKey is NXGKBVXLNNNIOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-13-5-7-16(29(25,26)23(3)4)10-17(13)22-20(24)14(2)21-11-15-6-8-18-19(9-15)28-12-27-18/h5-10,14,21H,11-12H2,1-4H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide has a molecular weight of 419.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide is sourced from PubChem (CID 26012390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).