N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline

C21H27Cl2NO3S — CID 20720813

IUPACN-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline
SMILESCCCCN(C)c1cc(Cl)c(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C21H27Cl2NO3S/c1-6-7-10-24(4)15-11-18(22)21(19(23)12-15)28(25,26)16-8-9-20(27-5)17(13-16)14(2)3/h8-9,11-14H,6-7,10H2,1-5H3
InChIKeyVQSRVRIPIDBURM-UHFFFAOYSA-N
MW444.42 g/mol
LogP6.19
Rot. Bonds8

About N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline

N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline (PubChem CID 20720813) has the molecular formula C21H27Cl2NO3S and a molecular weight of 444.42 g/mol. Its IUPAC name is N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline.

Molecular Properties

Compound NameN-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline
PubChem CID20720813
Molecular FormulaC21H27Cl2NO3S
Molecular Weight444.42 g/mol
Exact Mass443.11
IUPAC NameN-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline
SMILESCCCCN(C)c1cc(Cl)c(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C21H27Cl2NO3S/c1-6-7-10-24(4)15-11-18(22)21(19(23)12-15)28(25,26)16-8-9-20(27-5)17(13-16)14(2)3/h8-9,11-14H,6-7,10H2,1-5H3
InChIKeyVQSRVRIPIDBURM-UHFFFAOYSA-N
XLogP6.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline?
The IUPAC name of N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline (CID 20720813) is N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline.
What is the SMILES notation for N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline?
The canonical SMILES for N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline is CCCCN(C)c1cc(Cl)c(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c(Cl)c1.
What is the InChIKey of N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline?
The InChIKey is VQSRVRIPIDBURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2NO3S/c1-6-7-10-24(4)15-11-18(22)21(19(23)12-15)28(25,26)16-8-9-20(27-5)17(13-16)14(2)3/h8-9,11-14H,6-7,10H2,1-5H3.
What are the key properties of N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline?
N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline has a molecular weight of 444.42 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline is sourced from PubChem (CID 20720813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).