6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

C18H21ClN2O6S — CID 58466563

IUPAC6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc(Cc2c(N[C@@H](C)C3CC3)c(=O)c2=O)c1O
InChIInChI=1S/C18H21ClN2O6S/c1-9(10-4-5-10)20-14-12(16(23)17(14)24)8-11-6-7-13(19)18(15(11)22)28(25,26)21(2)27-3/h6-7,9-10,20,22H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyIAMLMDNTKDTWRQ-VIFPVBQESA-N
MW428.89 g/mol
LogP1.62
Rot. Bonds8

About 6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (PubChem CID 58466563) has the molecular formula C18H21ClN2O6S and a molecular weight of 428.89 g/mol. Its IUPAC name is 6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
PubChem CID58466563
Molecular FormulaC18H21ClN2O6S
Molecular Weight428.89 g/mol
Exact Mass428.08
IUPAC Name6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc(Cc2c(N[C@@H](C)C3CC3)c(=O)c2=O)c1O
InChIInChI=1S/C18H21ClN2O6S/c1-9(10-4-5-10)20-14-12(16(23)17(14)24)8-11-6-7-13(19)18(15(11)22)28(25,26)21(2)27-3/h6-7,9-10,20,22H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyIAMLMDNTKDTWRQ-VIFPVBQESA-N
XLogP1.62
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (CID 58466563) is 6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is CON(C)S(=O)(=O)c1c(Cl)ccc(Cc2c(N[C@@H](C)C3CC3)c(=O)c2=O)c1O.
What is the InChIKey of 6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The InChIKey is IAMLMDNTKDTWRQ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H21ClN2O6S/c1-9(10-4-5-10)20-14-12(16(23)17(14)24)8-11-6-7-13(19)18(15(11)22)28(25,26)21(2)27-3/h6-7,9-10,20,22H,4-5,8H2,1-3H3/t9-/m0/s1.
What are the key properties of 6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide has a molecular weight of 428.89 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-3,4-dioxocyclobuten-1-yl]methyl]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 58466563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).