N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C28H34BrNO2S — CID 4294652

IUPACN-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NC(c2ccccc2)c2ccccc2Br)c(C(C)C)c1
InChIInChI=1S/C28H34BrNO2S/c1-18(2)22-16-24(19(3)4)28(25(17-22)20(5)6)33(31,32)30-27(21-12-8-7-9-13-21)23-14-10-11-15-26(23)29/h7-20,27,30H,1-6H3
InChIKeyTYWXZWKCYLYGAT-UHFFFAOYSA-N
MW528.56 g/mol
LogP7.89
Rot. Bonds8

About N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 4294652) has the molecular formula C28H34BrNO2S and a molecular weight of 528.56 g/mol. Its IUPAC name is N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID4294652
Molecular FormulaC28H34BrNO2S
Molecular Weight528.56 g/mol
Exact Mass527.15
IUPAC NameN-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NC(c2ccccc2)c2ccccc2Br)c(C(C)C)c1
InChIInChI=1S/C28H34BrNO2S/c1-18(2)22-16-24(19(3)4)28(25(17-22)20(5)6)33(31,32)30-27(21-12-8-7-9-13-21)23-14-10-11-15-26(23)29/h7-20,27,30H,1-6H3
InChIKeyTYWXZWKCYLYGAT-UHFFFAOYSA-N
XLogP7.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 4294652) is N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(c2ccccc2)c2ccccc2Br)c(C(C)C)c1.
What is the InChIKey of N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is TYWXZWKCYLYGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrNO2S/c1-18(2)22-16-24(19(3)4)28(25(17-22)20(5)6)33(31,32)30-27(21-12-8-7-9-13-21)23-14-10-11-15-26(23)29/h7-20,27,30H,1-6H3.
What are the key properties of N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 528.56 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 4294652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).