N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C20H18ClN3O4S — CID 20963902

IUPACN-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCc3cccn3Cc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C20H18ClN3O4S/c1-23-18-9-8-17(11-19(18)28-20(23)25)29(26,27)22-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h2-11,22H,12-13H2,1H3
InChIKeyINTYUWCTEKFRQK-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.11
Rot. Bonds6

About N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 20963902) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID20963902
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCc3cccn3Cc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C20H18ClN3O4S/c1-23-18-9-8-17(11-19(18)28-20(23)25)29(26,27)22-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h2-11,22H,12-13H2,1H3
InChIKeyINTYUWCTEKFRQK-UHFFFAOYSA-N
XLogP3.11
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 20963902) is N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cn1c(=O)oc2cc(S(=O)(=O)NCc3cccn3Cc3ccc(Cl)cc3)ccc21.
What is the InChIKey of N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is INTYUWCTEKFRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-23-18-9-8-17(11-19(18)28-20(23)25)29(26,27)22-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h2-11,22H,12-13H2,1H3.
What are the key properties of N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 431.90 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 20963902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).