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

C23H31N3O5S — CID 164612053

IUPACN-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)cc1
InChIInChI=1S/C23H31N3O5S/c1-4-5-13-31-19-11-9-17(10-12-19)22(27)25-18-7-6-8-20(15-18)32(29,30)26-23(28)21(24)14-16(2)3/h6-12,15-16,21H,4-5,13-14,24H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyUHNVTABQICTVSK-NRFANRHFSA-N
MW461.58 g/mol
LogP3.30
Rot. Bonds11

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

N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide (PubChem CID 164612053) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide
PubChem CID164612053
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC NameN-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)cc1
InChIInChI=1S/C23H31N3O5S/c1-4-5-13-31-19-11-9-17(10-12-19)22(27)25-18-7-6-8-20(15-18)32(29,30)26-23(28)21(24)14-16(2)3/h6-12,15-16,21H,4-5,13-14,24H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyUHNVTABQICTVSK-NRFANRHFSA-N
XLogP3.30
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide?
The IUPAC name of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide (CID 164612053) is N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide.
What is the SMILES notation for N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide?
The canonical SMILES for N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)cc1.
What is the InChIKey of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide?
The InChIKey is UHNVTABQICTVSK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-4-5-13-31-19-11-9-17(10-12-19)22(27)25-18-7-6-8-20(15-18)32(29,30)26-23(28)21(24)14-16(2)3/h6-12,15-16,21H,4-5,13-14,24H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide?
N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide has a molecular weight of 461.58 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-butoxybenzamide is sourced from PubChem (CID 164612053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).