(2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide

C16H21N3O3S2 — CID 9434113

IUPAC(2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1ccsc1CN(C)[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H21N3O3S2/c1-11-8-9-23-15(11)10-19(3)12(2)16(20)18-13-4-6-14(7-5-13)24(17,21)22/h4-9,12H,10H2,1-3H3,(H,18,20)(H2,17,21,22)/t12-/m0/s1
InChIKeyITDLWJGRUWKDFP-LBPRGKRZSA-N
MW367.50 g/mol
LogP2.16
Rot. Bonds6

About (2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide

(2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 9434113) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is (2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
PubChem CID9434113
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name(2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1ccsc1CN(C)[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H21N3O3S2/c1-11-8-9-23-15(11)10-19(3)12(2)16(20)18-13-4-6-14(7-5-13)24(17,21)22/h4-9,12H,10H2,1-3H3,(H,18,20)(H2,17,21,22)/t12-/m0/s1
InChIKeyITDLWJGRUWKDFP-LBPRGKRZSA-N
XLogP2.16
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanamide
CID 40952704
N-(4-acetamidophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanamide
CID 17405259
(2R)-N-(4-cyanophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanamide
CID 9434065
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanamide
CID 9434153
(2R)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanamide
CID 9389955
2-[(2-bromophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 55351564
(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 8517596
2-[(2-fluorophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 4845097
N-[4-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]phenyl]acetamide
CID 51183764
(2R)-N-(2-methoxyphenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanamide
CID 9434103
N-(2,3-dichlorophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanamide
CID 55364809
(2S)-2-[(2,4-dichlorophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 2657912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide (CID 9434113) is (2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide is Cc1ccsc1CN(C)[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is ITDLWJGRUWKDFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-11-8-9-23-15(11)10-19(3)12(2)16(20)18-13-4-6-14(7-5-13)24(17,21)22/h4-9,12H,10H2,1-3H3,(H,18,20)(H2,17,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 367.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 9434113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).