N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C22H31NO3S — CID 4677892

IUPACN-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(CO)cc2)c(C(C)C)c1
InChIInChI=1S/C22H31NO3S/c1-14(2)18-11-20(15(3)4)22(21(12-18)16(5)6)27(25,26)23-19-9-7-17(13-24)8-10-19/h7-12,14-16,23-24H,13H2,1-6H3
InChIKeyTXDVVNHYQVWIOE-UHFFFAOYSA-N
MW389.56 g/mol
LogP5.35
Rot. Bonds7

About N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 4677892) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID4677892
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC NameN-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(CO)cc2)c(C(C)C)c1
InChIInChI=1S/C22H31NO3S/c1-14(2)18-11-20(15(3)4)22(21(12-18)16(5)6)27(25,26)23-19-9-7-17(13-24)8-10-19/h7-12,14-16,23-24H,13H2,1-6H3
InChIKeyTXDVVNHYQVWIOE-UHFFFAOYSA-N
XLogP5.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 64795077
N-(3-chloro-4-fluorophenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3407312
3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]benzamide
CID 3874725
2-[2-[4-[(4-propylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 158704786
3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687740
2,4,6-trichloro-N-[4-(hydroxymethyl)phenyl]benzenesulfonamide
CID 64794514
2,4,6-trifluoro-N-[4-(hydroxymethyl)phenyl]benzenesulfonamide
CID 64794886
2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691726
N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 57088176
N-(2,5-dimethylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 2058209
N-methylmethanesulfonamide;N-methyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 123143002
[4-(hydroxymethyl)phenyl]sulfamic acid
CID 141443136

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 4677892) is N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(CO)cc2)c(C(C)C)c1.
What is the InChIKey of N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is TXDVVNHYQVWIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-14(2)18-11-20(15(3)4)22(21(12-18)16(5)6)27(25,26)23-19-9-7-17(13-24)8-10-19/h7-12,14-16,23-24H,13H2,1-6H3.
What are the key properties of N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 389.56 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 4677892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).