N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide

C31H28N2O4S2 — CID 10007892

IUPACN-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide
SMILESCOc1cccc(S(=O)(=O)NC(Cc2csc3ccccc23)C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H28N2O4S2/c1-37-25-15-10-16-26(20-25)39(35,36)33-28(19-24-21-38-29-18-9-8-17-27(24)29)31(34)32-30(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-18,20-21,28,30,33H,19H2,1H3,(H,32,34)
InChIKeyBMXOGJBUQJAUKA-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.71
Rot. Bonds10

About N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide

N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide (PubChem CID 10007892) has the molecular formula C31H28N2O4S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide
PubChem CID10007892
Molecular FormulaC31H28N2O4S2
Molecular Weight556.71 g/mol
Exact Mass556.15
IUPAC NameN-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide
SMILESCOc1cccc(S(=O)(=O)NC(Cc2csc3ccccc23)C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H28N2O4S2/c1-37-25-15-10-16-26(20-25)39(35,36)33-28(19-24-21-38-29-18-9-8-17-27(24)29)31(34)32-30(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-18,20-21,28,30,33H,19H2,1H3,(H,32,34)
InChIKeyBMXOGJBUQJAUKA-UHFFFAOYSA-N
XLogP5.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide?
The IUPAC name of N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide (CID 10007892) is N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide is COc1cccc(S(=O)(=O)NC(Cc2csc3ccccc23)C(=O)NC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide?
The InChIKey is BMXOGJBUQJAUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4S2/c1-37-25-15-10-16-26(20-25)39(35,36)33-28(19-24-21-38-29-18-9-8-17-27(24)29)31(34)32-30(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-18,20-21,28,30,33H,19H2,1H3,(H,32,34).
What are the key properties of N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide?
N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide has a molecular weight of 556.71 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-(1-benzothiophen-3-yl)-2-[(3-methoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 10007892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).