N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide

C21H27N3O6S — CID 164613275

IUPACN-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)cc1OC
InChIInChI=1S/C21H27N3O6S/c1-13(2)10-17(22)21(26)24-31(27,28)16-7-5-6-15(12-16)23-20(25)14-8-9-18(29-3)19(11-14)30-4/h5-9,11-13,17H,10,22H2,1-4H3,(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyXFNGMQKHMONAKY-KRWDZBQOSA-N
MW449.53 g/mol
LogP2.13
Rot. Bonds9

About N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide

N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 164613275) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
PubChem CID164613275
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC NameN-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)cc1OC
InChIInChI=1S/C21H27N3O6S/c1-13(2)10-17(22)21(26)24-31(27,28)16-7-5-6-15(12-16)23-20(25)14-8-9-18(29-3)19(11-14)30-4/h5-9,11-13,17H,10,22H2,1-4H3,(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyXFNGMQKHMONAKY-KRWDZBQOSA-N
XLogP2.13
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 1294363
CID 1294363
CID 168276560
CID 168276560
CID 1908335
CID 1908335
CID 4552932
CID 4552932
CID 4803938
CID 4803938
CID 4835037
CID 4835037
CID 1506534
CID 1506534
CID 25055317
CID 25055317
CID 1306204
CID 1306204
CID 1319173
CID 1319173
CID 1349637
CID 1349637
CID 1911250
CID 1911250

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide (CID 164613275) is N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)cc1OC.
What is the InChIKey of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is XFNGMQKHMONAKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-13(2)10-17(22)21(26)24-31(27,28)16-7-5-6-15(12-16)23-20(25)14-8-9-18(29-3)19(11-14)30-4/h5-9,11-13,17H,10,22H2,1-4H3,(H,23,25)(H,24,26)/t17-/m0/s1.
What are the key properties of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide?
N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 449.53 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 164613275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).