6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C32H38N2O4S — CID 133190802

IUPAC6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)c3ccc4c(c3)CCCC4)Oc3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C32H38N2O4S/c1-21-10-15-27(16-11-21)39(36,37)34-20-30(38-29-17-14-26(19-28(29)34)32(3,4)5)31(35)33-22(2)24-13-12-23-8-6-7-9-25(23)18-24/h10-19,22,30H,6-9,20H2,1-5H3,(H,33,35)
InChIKeyLSDIQFUDNKYHMU-UHFFFAOYSA-N
MW546.73 g/mol
LogP6.01
Rot. Bonds5

About 6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133190802) has the molecular formula C32H38N2O4S and a molecular weight of 546.73 g/mol. Its IUPAC name is 6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133190802
Molecular FormulaC32H38N2O4S
Molecular Weight546.73 g/mol
Exact Mass546.26
IUPAC Name6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)c3ccc4c(c3)CCCC4)Oc3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C32H38N2O4S/c1-21-10-15-27(16-11-21)39(36,37)34-20-30(38-29-17-14-26(19-28(29)34)32(3,4)5)31(35)33-22(2)24-13-12-23-8-6-7-9-25(23)18-24/h10-19,22,30H,6-9,20H2,1-5H3,(H,33,35)
InChIKeyLSDIQFUDNKYHMU-UHFFFAOYSA-N
XLogP6.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125087747
(2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078174
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078893
(2R)-6-tert-butyl-N-[(2S)-3-methylbutan-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125077478
(2R)-4-(benzenesulfonyl)-7-methyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125077307
(2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125084305
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080730
(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080731
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125088203
(2R)-4-(4-methylphenyl)sulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125081973
6-chloro-4-methylsulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190792
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133230450

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133190802) is 6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)c3ccc4c(c3)CCCC4)Oc3ccc(C(C)(C)C)cc32)cc1.
What is the InChIKey of 6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LSDIQFUDNKYHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4S/c1-21-10-15-27(16-11-21)39(36,37)34-20-30(38-29-17-14-26(19-28(29)34)32(3,4)5)31(35)33-22(2)24-13-12-23-8-6-7-9-25(23)18-24/h10-19,22,30H,6-9,20H2,1-5H3,(H,33,35).
What are the key properties of 6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 546.73 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(4-methylphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133190802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).