N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide

C20H21N3O4S — CID 67022069

IUPACN-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
SMILESO=c1ccn(CCCS(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H21N3O4S/c24-18-12-14-23(20(25)21-18)13-7-15-28(26,27)22-19(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-12,14,19,22H,7,13,15H2,(H,21,24,25)
InChIKeyVDFXAOAFBJZUND-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.64
Rot. Bonds8

About N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide

N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide (PubChem CID 67022069) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
PubChem CID67022069
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
SMILESO=c1ccn(CCCS(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H21N3O4S/c24-18-12-14-23(20(25)21-18)13-7-15-28(26,27)22-19(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-12,14,19,22H,7,13,15H2,(H,21,24,25)
InChIKeyVDFXAOAFBJZUND-UHFFFAOYSA-N
XLogP1.64
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide?
The IUPAC name of N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide (CID 67022069) is N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide.
What is the SMILES notation for N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide?
The canonical SMILES for N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide is O=c1ccn(CCCS(=O)(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide?
The InChIKey is VDFXAOAFBJZUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-18-12-14-23(20(25)21-18)13-7-15-28(26,27)22-19(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-12,14,19,22H,7,13,15H2,(H,21,24,25).
What are the key properties of N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide?
N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide has a molecular weight of 399.47 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide is sourced from PubChem (CID 67022069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).