2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide

C19H24N4O5S2 — CID 3930725

IUPAC2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(CCSC)NC(N)=O)cc2)cc1
InChIInChI=1S/C19H24N4O5S2/c1-28-15-7-3-14(4-8-15)23-30(26,27)16-9-5-13(6-10-16)21-18(24)17(11-12-29-2)22-19(20)25/h3-10,17,23H,11-12H2,1-2H3,(H,21,24)(H3,20,22,25)
InChIKeyPJLDISUXKMEXEJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.22
Rot. Bonds10

About 2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide

2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide (PubChem CID 3930725) has the molecular formula C19H24N4O5S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide
PubChem CID3930725
Molecular FormulaC19H24N4O5S2
Molecular Weight452.56 g/mol
Exact Mass452.12
IUPAC Name2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(CCSC)NC(N)=O)cc2)cc1
InChIInChI=1S/C19H24N4O5S2/c1-28-15-7-3-14(4-8-15)23-30(26,27)16-9-5-13(6-10-16)21-18(24)17(11-12-29-2)22-19(20)25/h3-10,17,23H,11-12H2,1-2H3,(H,21,24)(H3,20,22,25)
InChIKeyPJLDISUXKMEXEJ-UHFFFAOYSA-N
XLogP2.22
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide (CID 3930725) is 2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide is COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(CCSC)NC(N)=O)cc2)cc1.
What is the InChIKey of 2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide?
The InChIKey is PJLDISUXKMEXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S2/c1-28-15-7-3-14(4-8-15)23-30(26,27)16-9-5-13(6-10-16)21-18(24)17(11-12-29-2)22-19(20)25/h3-10,17,23H,11-12H2,1-2H3,(H,21,24)(H3,20,22,25).
What are the key properties of 2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide?
2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide has a molecular weight of 452.56 g/mol, XLogP of 2.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 3930725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).