6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H31ClN2O5S — CID 133191594

IUPAC6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC(NC(=O)C1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(Cl)ccc2O1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C29H31ClN2O5S/c1-3-25(21-9-8-19-6-4-5-7-20(19)16-21)31-29(33)28-18-32(26-17-22(30)10-15-27(26)37-28)38(34,35)24-13-11-23(36-2)12-14-24/h8-17,25,28H,3-7,18H2,1-2H3,(H,31,33)
InChIKeyJATJSGXVJCQSRR-UHFFFAOYSA-N
MW555.10 g/mol
LogP5.45
Rot. Bonds7

About 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133191594) has the molecular formula C29H31ClN2O5S and a molecular weight of 555.10 g/mol. Its IUPAC name is 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133191594
Molecular FormulaC29H31ClN2O5S
Molecular Weight555.10 g/mol
Exact Mass554.16
IUPAC Name6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC(NC(=O)C1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(Cl)ccc2O1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C29H31ClN2O5S/c1-3-25(21-9-8-19-6-4-5-7-20(19)16-21)31-29(33)28-18-32(26-17-22(30)10-15-27(26)37-28)38(34,35)24-13-11-23(36-2)12-14-24/h8-17,25,28H,3-7,18H2,1-2H3,(H,31,33)
InChIKeyJATJSGXVJCQSRR-UHFFFAOYSA-N
XLogP5.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.10
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125081438
(2R)-6-chloro-4-methylsulfonyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080105
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99131084
6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133184700
(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-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250051
(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048868
(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
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133186863
(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125058376
(2R)-6-chloro-N-[(2S)-2-ethylhexyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064294
(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064295

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133191594) is 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCC(NC(=O)C1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(Cl)ccc2O1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JATJSGXVJCQSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O5S/c1-3-25(21-9-8-19-6-4-5-7-20(19)16-21)31-29(33)28-18-32(26-17-22(30)10-15-27(26)37-28)38(34,35)24-13-11-23(36-2)12-14-24/h8-17,25,28H,3-7,18H2,1-2H3,(H,31,33).
What are the key properties of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 555.10 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133191594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).