N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium

C39H42NO5S3+ — CID 172696489

IUPACN-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NS(=O)(=O)c2ccccc2)c(C(C)C)c1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H29NO4S2.C18H13OS/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)28(25,26)22-27(23,24)18-10-8-7-9-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h7-16,22H,1-6H3;1-13H/q;+1
InChIKeyCJTYYSSEMMRASB-UHFFFAOYSA-N
MW700.97 g/mol
LogP9.61
Rot. Bonds8

About N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium

N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium (PubChem CID 172696489) has the molecular formula C39H42NO5S3+ and a molecular weight of 700.97 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium
PubChem CID172696489
Molecular FormulaC39H42NO5S3+
Molecular Weight700.97 g/mol
Exact Mass700.22
IUPAC NameN-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NS(=O)(=O)c2ccccc2)c(C(C)C)c1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H29NO4S2.C18H13OS/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)28(25,26)22-27(23,24)18-10-8-7-9-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h7-16,22H,1-6H3;1-13H/q;+1
InChIKeyCJTYYSSEMMRASB-UHFFFAOYSA-N
XLogP9.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.97
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 102339806
N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4294652
N-[(4-fluorophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 134927249
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
N-methylmethanesulfonamide;N-methyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 123143002
N-[(E,3S)-1-phenylpent-1-en-3-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11339354
N-(benzenesulfonyl)benzenesulfonamide;silver
CID 175421278
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140
2-[(E)-2-phenylethenyl]sulfonyl-1,3,5-tri(propan-2-yl)benzene
CID 5382407
2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide
CID 4754046
N-(2,5-dimethylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 2058209
2,4,6-tri(propan-2-yl)-N-[(E)-(2,2,2-trifluoro-1-triphenylsilylethylidene)amino]benzenesulfonamide
CID 84819712

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium?
The IUPAC name of N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium (CID 172696489) is N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium.
What is the SMILES notation for N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium?
The canonical SMILES for N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium is CC(C)c1cc(C(C)C)c(S(=O)(=O)NS(=O)(=O)c2ccccc2)c(C(C)C)c1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium?
The InChIKey is CJTYYSSEMMRASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S2.C18H13OS/c1-14(2)17-12-19(15(3)4)21(20(13-17)16(5)6)28(25,26)22-27(23,24)18-10-8-7-9-11-18;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h7-16,22H,1-6H3;1-13H/q;+1.
What are the key properties of N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium?
N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium has a molecular weight of 700.97 g/mol, XLogP of 9.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide;10-phenylphenoxathiin-10-ium is sourced from PubChem (CID 172696489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).