[1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane

C30H39ClN2O4S2Si — CID 101388216

IUPAC[1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](CC1CN(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2N1S(=O)(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C30H39ClN2O4S2Si/c1-22(2)40(23(3)4,24(5)6)21-26-20-32(38(34,35)27-13-9-7-10-14-27)29-18-17-25(31)19-30(29)33(26)39(36,37)28-15-11-8-12-16-28/h7-19,22-24,26H,20-21H2,1-6H3
InChIKeyBUVMSVLKSRYUCK-UHFFFAOYSA-N
MW619.33 g/mol
LogP7.79
Rot. Bonds9

About [1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane

[1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane (PubChem CID 101388216) has the molecular formula C30H39ClN2O4S2Si and a molecular weight of 619.33 g/mol. Its IUPAC name is [1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane
PubChem CID101388216
Molecular FormulaC30H39ClN2O4S2Si
Molecular Weight619.33 g/mol
Exact Mass618.18
IUPAC Name[1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](CC1CN(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2N1S(=O)(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C30H39ClN2O4S2Si/c1-22(2)40(23(3)4,24(5)6)21-26-20-32(38(34,35)27-13-9-7-10-14-27)29-18-17-25(31)19-30(29)33(26)39(36,37)28-15-11-8-12-16-28/h7-19,22-24,26H,20-21H2,1-6H3
InChIKeyBUVMSVLKSRYUCK-UHFFFAOYSA-N
XLogP7.79
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.33
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzenesulfonyl)-2-phenyl-1,3-oxazolidin-4-yl]methyl-tri(propan-2-yl)silane
CID 73228744
(2S)-4-(benzenesulfonyl)-6-chloro-N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100742894
1-(benzenesulfonyl)-6-chloro-3,4-dihydro-2H-quinolin-4-ol
CID 110636408
4-(benzenesulfonyl)-6-chloro-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096598
(2R)-1,4-bis(benzenesulfonyl)-2-ethenyl-2,3-dihydroquinoxaline
CID 10717950
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080309
(2S)-4-(benzenesulfonyl)-6-chloro-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080377
(2S)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533647
(2R)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533657
4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43910446

Frequently Asked Questions

What is the IUPAC name of [1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane?
The IUPAC name of [1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane (CID 101388216) is [1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane.
What is the SMILES notation for [1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane?
The canonical SMILES for [1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane is CC(C)[Si](CC1CN(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2N1S(=O)(=O)c1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of [1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane?
The InChIKey is BUVMSVLKSRYUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN2O4S2Si/c1-22(2)40(23(3)4,24(5)6)21-26-20-32(38(34,35)27-13-9-7-10-14-27)29-18-17-25(31)19-30(29)33(26)39(36,37)28-15-11-8-12-16-28/h7-19,22-24,26H,20-21H2,1-6H3.
What are the key properties of [1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane?
[1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane has a molecular weight of 619.33 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane is sourced from PubChem (CID 101388216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).